triacontabutyl 1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59-hentriacontamethylhenhexacontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59-triacontacarboxylate

C242H426O60 — CID 58163422

IUPACtriacontabutyl 1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59-hentriacontamethylhenhexacontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59-triacontacarboxylate
SMILESCCCCOC(=O)C(C)(C)CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC)C(=O)OCCCC)C(=O)OCCCC)C(=O)OCCCC)C(=O)OCCCC)C(=O)OCCCC)C(=O)OCCCC)C(=O)OCCCC)C(=O)OCCCC)C(=O)OCCCC)C(=O)OCCCC)C(=O)OCCCC)C(=O)OCCCC)C(=O)OCCCC)C(=O)OCCCC)C(=O)OCCCC)C(=O)OCCCC)C(=O)OCCCC)C(=O)OCCCC)C(=O)OCCCC)C(=O)OCCCC)C(=O)OCCCC)C(=O)OCCCC)C(=O)OCCCC)C(=O)OCCCC)C(=O)OCCCC)C(=O)OCCCC)C(=O)OCCCC)C(=O)OCCCC)C(=O)OCCCC
InChIInChI=1S/C242H426O60/c1-63-94-124-273-183(243)213(32,33)154-215(35,185(245)275-126-96-65-3)156-217(37,187(247)277-128-98-67-5)158-219(39,189(249)279-130-100-69-7)160-221(41,191(251)281-132-102-71-9)162-223(43,193(253)283-134-104-73-11)164-225(45,195(255)285-136-106-75-13)166-227(47,197(257)287-138-108-77-15)168-229(49,199(259)289-140-110-79-17)170-231(51,201(261)291-142-112-81-19)172-233(53,203(263)293-144-114-83-21)174-235(55,205(265)295-146-116-85-23)176-237(57,207(267)297-148-118-87-25)178-239(59,209(269)299-150-120-89-27)180-241(61,211(271)301-152-122-91-29)182-242(62,212(272)302-153-123-92-30)181-240(60,210(270)300-151-121-90-28)179-238(58,208(268)298-149-119-88-26)177-236(56,206(266)296-147-117-86-24)175-234(54,204(264)294-145-115-84-22)173-232(52,202(262)292-143-113-82-20)171-230(50,200(260)290-141-111-80-18)169-228(48,198(258)288-139-109-78-16)167-226(46,196(256)286-137-107-76-14)165-224(44,194(254)284-135-105-74-12)163-222(42,192(252)282-133-103-72-10)161-220(40,190(250)280-131-101-70-8)159-218(38,188(248)278-129-99-68-6)157-216(36,186(246)276-127-97-66-4)155-214(34,93-31)184(244)274-125-95-64-2/h63-182H2,1-62H3
InChIKeyWDUAXULLNGKGAW-UHFFFAOYSA-N
MW4296.01 g/mol
LogP53.22
Rot. Bonds179

About triacontabutyl 1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59-hentriacontamethylhenhexacontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59-triacontacarboxylate

triacontabutyl 1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59-hentriacontamethylhenhexacontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59-triacontacarboxylate (PubChem CID 58163422) has the molecular formula C242H426O60 and a molecular weight of 4296.01 g/mol. Its IUPAC name is triacontabutyl 1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59-hentriacontamethylhenhexacontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59-triacontacarboxylate.

Molecular Properties

Compound Nametriacontabutyl 1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59-hentriacontamethylhenhexacontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59-triacontacarboxylate
PubChem CID58163422
Molecular FormulaC242H426O60
Molecular Weight4296.01 g/mol
Exact Mass4293.03
IUPAC Nametriacontabutyl 1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59-hentriacontamethylhenhexacontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59-triacontacarboxylate
SMILESCCCCOC(=O)C(C)(C)CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC)C(=O)OCCCC)C(=O)OCCCC)C(=O)OCCCC)C(=O)OCCCC)C(=O)OCCCC)C(=O)OCCCC)C(=O)OCCCC)C(=O)OCCCC)C(=O)OCCCC)C(=O)OCCCC)C(=O)OCCCC)C(=O)OCCCC)C(=O)OCCCC)C(=O)OCCCC)C(=O)OCCCC)C(=O)OCCCC)C(=O)OCCCC)C(=O)OCCCC)C(=O)OCCCC)C(=O)OCCCC)C(=O)OCCCC)C(=O)OCCCC)C(=O)OCCCC)C(=O)OCCCC)C(=O)OCCCC)C(=O)OCCCC)C(=O)OCCCC)C(=O)OCCCC)C(=O)OCCCC
InChIInChI=1S/C242H426O60/c1-63-94-124-273-183(243)213(32,33)154-215(35,185(245)275-126-96-65-3)156-217(37,187(247)277-128-98-67-5)158-219(39,189(249)279-130-100-69-7)160-221(41,191(251)281-132-102-71-9)162-223(43,193(253)283-134-104-73-11)164-225(45,195(255)285-136-106-75-13)166-227(47,197(257)287-138-108-77-15)168-229(49,199(259)289-140-110-79-17)170-231(51,201(261)291-142-112-81-19)172-233(53,203(263)293-144-114-83-21)174-235(55,205(265)295-146-116-85-23)176-237(57,207(267)297-148-118-87-25)178-239(59,209(269)299-150-120-89-27)180-241(61,211(271)301-152-122-91-29)182-242(62,212(272)302-153-123-92-30)181-240(60,210(270)300-151-121-90-28)179-238(58,208(268)298-149-119-88-26)177-236(56,206(266)296-147-117-86-24)175-234(54,204(264)294-145-115-84-22)173-232(52,202(262)292-143-113-82-20)171-230(50,200(260)290-141-111-80-18)169-228(48,198(258)288-139-109-78-16)167-226(46,196(256)286-137-107-76-14)165-224(44,194(254)284-135-105-74-12)163-222(42,192(252)282-133-103-72-10)161-220(40,190(250)280-131-101-70-8)159-218(38,188(248)278-129-99-68-6)157-216(36,186(246)276-127-97-66-4)155-214(34,93-31)184(244)274-125-95-64-2/h63-182H2,1-62H3
InChIKeyWDUAXULLNGKGAW-UHFFFAOYSA-N
XLogP53.22
TPSA789.00 Ų
H-Bond Donors
H-Bond Acceptors60
Rotatable Bonds179
Heavy Atoms302
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004296.01
LogP ≤ 553.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1060

Analyze triacontabutyl 1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59-hentriacontamethylhenhexacontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59-triacontacarboxylate with MolForge

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Related Compounds

pentadecabutyl 1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-hexadecamethylhentriacontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-pentadecacarboxylate
CID 176637682
tridodecyl 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
CID 140793344
5-O-[6-[4,6-bis(decoxycarbonyl)-2-(5-decoxy-2-decoxycarbonyl-2,4,4-trimethyl-5-oxopentyl)-2,4,6-trimethyloctanoyl]oxyhexyl] 1-O,3-O,7-O-tris-decyl 9-O-nonyl 1,1,3,5,7,9-hexamethylundecane-1,3,5,7,9-pentacarboxylate
CID 155784375
1-O-butyl 5-O-ethyl 4-ethyl-2,2,4-trimethylpentanedioate
CID 157284410
3-O-hexyl 1-O,5-O-bis(2-hydroxyethyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
CID 59861880
tris[2-(dibutylamino)ethyl] 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
CID 134463645
1-O-butyl 5-O-(oxiran-2-ylmethyl) 4-ethyl-2,2,4-trimethylpentanedioate
CID 174345875
butyl 4-(tert-butylcarbamoyl)-2,2,4-trimethylhexanoate
CID 23528133
butyl 2-(2-ethyl-5-hydroxy-2-methyl-3-oxopentyl)-7-hydroxy-2,4,4-trimethyl-5-oxoheptanoate
CID 58133001
3-O-butyl 1-O-ethyl 5-O-methyl 1,1,3,5-tetramethylhexane-1,3,5-tricarboxylate;carbanide;yttrium(3+)
CID 140735921
2-(5-butoxy-2-ethyl-2,4,4-trimethyl-5-oxopentanoyl)oxyethyl 2-(trimethylazaniumyl)ethyl phosphate
CID 59002362
2-[(5-butoxy-2-ethyl-2,4,4-trimethyl-5-oxopentanoyl)amino]-2-methylpropane-1-sulfonic acid
CID 23528087

Frequently Asked Questions

What is the IUPAC name of triacontabutyl 1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59-hentriacontamethylhenhexacontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59-triacontacarboxylate?
The IUPAC name of triacontabutyl 1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59-hentriacontamethylhenhexacontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59-triacontacarboxylate (CID 58163422) is triacontabutyl 1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59-hentriacontamethylhenhexacontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59-triacontacarboxylate.
What is the SMILES notation for triacontabutyl 1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59-hentriacontamethylhenhexacontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59-triacontacarboxylate?
The canonical SMILES for triacontabutyl 1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59-hentriacontamethylhenhexacontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59-triacontacarboxylate is CCCCOC(=O)C(C)(C)CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC)C(=O)OCCCC)C(=O)OCCCC)C(=O)OCCCC)C(=O)OCCCC)C(=O)OCCCC)C(=O)OCCCC)C(=O)OCCCC)C(=O)OCCCC)C(=O)OCCCC)C(=O)OCCCC)C(=O)OCCCC)C(=O)OCCCC)C(=O)OCCCC)C(=O)OCCCC)C(=O)OCCCC)C(=O)OCCCC)C(=O)OCCCC)C(=O)OCCCC)C(=O)OCCCC)C(=O)OCCCC)C(=O)OCCCC)C(=O)OCCCC)C(=O)OCCCC)C(=O)OCCCC)C(=O)OCCCC)C(=O)OCCCC)C(=O)OCCCC)C(=O)OCCCC)C(=O)OCCCC.
What is the InChIKey of triacontabutyl 1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59-hentriacontamethylhenhexacontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59-triacontacarboxylate?
The InChIKey is WDUAXULLNGKGAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C242H426O60/c1-63-94-124-273-183(243)213(32,33)154-215(35,185(245)275-126-96-65-3)156-217(37,187(247)277-128-98-67-5)158-219(39,189(249)279-130-100-69-7)160-221(41,191(251)281-132-102-71-9)162-223(43,193(253)283-134-104-73-11)164-225(45,195(255)285-136-106-75-13)166-227(47,197(257)287-138-108-77-15)168-229(49,199(259)289-140-110-79-17)170-231(51,201(261)291-142-112-81-19)172-233(53,203(263)293-144-114-83-21)174-235(55,205(265)295-146-116-85-23)176-237(57,207(267)297-148-118-87-25)178-239(59,209(269)299-150-120-89-27)180-241(61,211(271)301-152-122-91-29)182-242(62,212(272)302-153-123-92-30)181-240(60,210(270)300-151-121-90-28)179-238(58,208(268)298-149-119-88-26)177-236(56,206(266)296-147-117-86-24)175-234(54,204(264)294-145-115-84-22)173-232(52,202(262)292-143-113-82-20)171-230(50,200(260)290-141-111-80-18)169-228(48,198(258)288-139-109-78-16)167-226(46,196(256)286-137-107-76-14)165-224(44,194(254)284-135-105-74-12)163-222(42,192(252)282-133-103-72-10)161-220(40,190(250)280-131-101-70-8)159-218(38,188(248)278-129-99-68-6)157-216(36,186(246)276-127-97-66-4)155-214(34,93-31)184(244)274-125-95-64-2/h63-182H2,1-62H3.
What are the key properties of triacontabutyl 1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59-hentriacontamethylhenhexacontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59-triacontacarboxylate?
triacontabutyl 1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59-hentriacontamethylhenhexacontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59-triacontacarboxylate has a molecular weight of 4296.01 g/mol, XLogP of 53.22, 179 rotatable bonds, 0 hydrogen bond donors, and 60 hydrogen bond acceptors.
Where does this data come from?
All data for triacontabutyl 1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59-hentriacontamethylhenhexacontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59-triacontacarboxylate is sourced from PubChem (CID 58163422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).