1-O-[2,2-bis(9-dodecanoyloxyoctadecanoyloxymethyl)-3-(9-undecanoyloxyoctadecanoyloxy)propyl] 12-O-[3-(9-dodecanoyloxyoctadecanoyloxy)-2,2-bis(9-dodecanoyloxyoctadecanoyloxymethyl)propyl] dodecanedioate

C201H376O28 — CID 166582147

IUPAC1-O-[2,2-bis(9-dodecanoyloxyoctadecanoyloxymethyl)-3-(9-undecanoyloxyoctadecanoyloxy)propyl] 12-O-[3-(9-dodecanoyloxyoctadecanoyloxy)-2,2-bis(9-dodecanoyloxyoctadecanoyloxymethyl)propyl] dodecanedioate
SMILESCCCCCCCCCCCC(=O)OC(CCCCCCCCC)CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC(CCCCCCCCC)OC(=O)CCCCCCCCCCC)(COC(=O)CCCCCCCC(CCCCCCCCC)OC(=O)CCCCCCCCCCC)COC(=O)CCCCCCCC(CCCCCCCCC)OC(=O)CCCCCCCCCCC)(COC(=O)CCCCCCCC(CCCCCCCCC)OC(=O)CCCCCCCCCC)COC(=O)CCCCCCCC(CCCCCCCCC)OC(=O)CCCCCCCCCCC
InChIInChI=1S/C201H376O28/c1-13-25-37-49-61-67-83-109-141-167-195(211)225-181(147-121-95-75-56-44-32-20-8)153-127-101-89-115-135-161-189(205)219-175-200(174-218-188(204)160-134-114-88-100-126-152-180(146-120-94-74-55-43-31-19-7)224-194(210)166-140-108-80-66-54-42-30-18-6,176-220-190(206)162-136-116-90-102-128-154-182(148-122-96-76-57-45-33-21-9)226-196(212)168-142-110-84-68-62-50-38-26-14-2)172-216-186(202)158-132-106-81-72-73-82-107-133-159-187(203)217-173-201(177-221-191(207)163-137-117-91-103-129-155-183(149-123-97-77-58-46-34-22-10)227-197(213)169-143-111-85-69-63-51-39-27-15-3,178-222-192(208)164-138-118-92-104-130-156-184(150-124-98-78-59-47-35-23-11)228-198(214)170-144-112-86-70-64-52-40-28-16-4)179-223-193(209)165-139-119-93-105-131-157-185(151-125-99-79-60-48-36-24-12)229-199(215)171-145-113-87-71-65-53-41-29-17-5/h180-185H,13-179H2,1-12H3
InChIKeyJOYRGRLCFQQMKX-UHFFFAOYSA-N
MW3241.19 g/mol
LogP61.04
Rot. Bonds188

About 1-O-[2,2-bis(9-dodecanoyloxyoctadecanoyloxymethyl)-3-(9-undecanoyloxyoctadecanoyloxy)propyl] 12-O-[3-(9-dodecanoyloxyoctadecanoyloxy)-2,2-bis(9-dodecanoyloxyoctadecanoyloxymethyl)propyl] dodecanedioate

1-O-[2,2-bis(9-dodecanoyloxyoctadecanoyloxymethyl)-3-(9-undecanoyloxyoctadecanoyloxy)propyl] 12-O-[3-(9-dodecanoyloxyoctadecanoyloxy)-2,2-bis(9-dodecanoyloxyoctadecanoyloxymethyl)propyl] dodecanedioate (PubChem CID 166582147) has the molecular formula C201H376O28 and a molecular weight of 3241.19 g/mol. Its IUPAC name is 1-O-[2,2-bis(9-dodecanoyloxyoctadecanoyloxymethyl)-3-(9-undecanoyloxyoctadecanoyloxy)propyl] 12-O-[3-(9-dodecanoyloxyoctadecanoyloxy)-2,2-bis(9-dodecanoyloxyoctadecanoyloxymethyl)propyl] dodecanedioate.

Molecular Properties

Compound Name1-O-[2,2-bis(9-dodecanoyloxyoctadecanoyloxymethyl)-3-(9-undecanoyloxyoctadecanoyloxy)propyl] 12-O-[3-(9-dodecanoyloxyoctadecanoyloxy)-2,2-bis(9-dodecanoyloxyoctadecanoyloxymethyl)propyl] dodecanedioate
PubChem CID166582147
Molecular FormulaC201H376O28
Molecular Weight3241.19 g/mol
Exact Mass3238.80
IUPAC Name1-O-[2,2-bis(9-dodecanoyloxyoctadecanoyloxymethyl)-3-(9-undecanoyloxyoctadecanoyloxy)propyl] 12-O-[3-(9-dodecanoyloxyoctadecanoyloxy)-2,2-bis(9-dodecanoyloxyoctadecanoyloxymethyl)propyl] dodecanedioate
SMILESCCCCCCCCCCCC(=O)OC(CCCCCCCCC)CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC(CCCCCCCCC)OC(=O)CCCCCCCCCCC)(COC(=O)CCCCCCCC(CCCCCCCCC)OC(=O)CCCCCCCCCCC)COC(=O)CCCCCCCC(CCCCCCCCC)OC(=O)CCCCCCCCCCC)(COC(=O)CCCCCCCC(CCCCCCCCC)OC(=O)CCCCCCCCCC)COC(=O)CCCCCCCC(CCCCCCCCC)OC(=O)CCCCCCCCCCC
InChIInChI=1S/C201H376O28/c1-13-25-37-49-61-67-83-109-141-167-195(211)225-181(147-121-95-75-56-44-32-20-8)153-127-101-89-115-135-161-189(205)219-175-200(174-218-188(204)160-134-114-88-100-126-152-180(146-120-94-74-55-43-31-19-7)224-194(210)166-140-108-80-66-54-42-30-18-6,176-220-190(206)162-136-116-90-102-128-154-182(148-122-96-76-57-45-33-21-9)226-196(212)168-142-110-84-68-62-50-38-26-14-2)172-216-186(202)158-132-106-81-72-73-82-107-133-159-187(203)217-173-201(177-221-191(207)163-137-117-91-103-129-155-183(149-123-97-77-58-46-34-22-10)227-197(213)169-143-111-85-69-63-51-39-27-15-3,178-222-192(208)164-138-118-92-104-130-156-184(150-124-98-78-59-47-35-23-11)228-198(214)170-144-112-86-70-64-52-40-28-16-4)179-223-193(209)165-139-119-93-105-131-157-185(151-125-99-79-60-48-36-24-12)229-199(215)171-145-113-87-71-65-53-41-29-17-5/h180-185H,13-179H2,1-12H3
InChIKeyJOYRGRLCFQQMKX-UHFFFAOYSA-N
XLogP61.04
TPSA368.20 Ų
H-Bond Donors
H-Bond Acceptors28
Rotatable Bonds188
Heavy Atoms229
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003241.19
LogP ≤ 561.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-O-[2,2-bis(9-dodecanoyloxyoctadecanoyloxymethyl)-3-(9-undecanoyloxyoctadecanoyloxy)propyl] 12-O-[3-(9-dodecanoyloxyoctadecanoyloxy)-2,2-bis(9-dodecanoyloxyoctadecanoyloxymethyl)propyl] dodecanedioate with MolForge

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Related Compounds

2,2-bis(9-butanoyloxyoctadecanoyloxymethyl)butyl 9-butanoyloxyoctadecanoate
CID 166582263
[3-[9,12-di(butanoyloxy)octadecanoyloxy]-2,2-bis[9,12-di(butanoyloxy)octadecanoyloxymethyl]propyl] 9-butanoyloxy-12-pent-1-en-2-yloxyoctadecanoate
CID 166582107
heptadecan-9-yl hexanoate
CID 163299458
icosan-10-yl decanoate
CID 152733830
undecan-6-yl octadecanoate
CID 164901581
octacosan-10-yl octadecanoate
CID 158256200
icosan-8-yl dodecanoate
CID 175390267
[1-[2,2-dimethyl-3-[9-[(E)-octadec-9-enoyl]oxyheptadecanoyloxy]propoxy]-1-oxoheptadecan-9-yl] (E)-octadec-9-enoate
CID 101104544
2,2-bis(9-acetyloxyoctadecanoyloxymethyl)butyl 9-acetyloxyoctadecanoate
CID 166582209
2-(9-octanoyloxyoctadecanoyloxy)ethyl 9-octanoyloxyoctadecanoate
CID 166582160
undecan-5-yl hexanoate
CID 89466850
dodecan-5-yl nonanoate
CID 86190865

Frequently Asked Questions

What is the IUPAC name of 1-O-[2,2-bis(9-dodecanoyloxyoctadecanoyloxymethyl)-3-(9-undecanoyloxyoctadecanoyloxy)propyl] 12-O-[3-(9-dodecanoyloxyoctadecanoyloxy)-2,2-bis(9-dodecanoyloxyoctadecanoyloxymethyl)propyl] dodecanedioate?
The IUPAC name of 1-O-[2,2-bis(9-dodecanoyloxyoctadecanoyloxymethyl)-3-(9-undecanoyloxyoctadecanoyloxy)propyl] 12-O-[3-(9-dodecanoyloxyoctadecanoyloxy)-2,2-bis(9-dodecanoyloxyoctadecanoyloxymethyl)propyl] dodecanedioate (CID 166582147) is 1-O-[2,2-bis(9-dodecanoyloxyoctadecanoyloxymethyl)-3-(9-undecanoyloxyoctadecanoyloxy)propyl] 12-O-[3-(9-dodecanoyloxyoctadecanoyloxy)-2,2-bis(9-dodecanoyloxyoctadecanoyloxymethyl)propyl] dodecanedioate.
What is the SMILES notation for 1-O-[2,2-bis(9-dodecanoyloxyoctadecanoyloxymethyl)-3-(9-undecanoyloxyoctadecanoyloxy)propyl] 12-O-[3-(9-dodecanoyloxyoctadecanoyloxy)-2,2-bis(9-dodecanoyloxyoctadecanoyloxymethyl)propyl] dodecanedioate?
The canonical SMILES for 1-O-[2,2-bis(9-dodecanoyloxyoctadecanoyloxymethyl)-3-(9-undecanoyloxyoctadecanoyloxy)propyl] 12-O-[3-(9-dodecanoyloxyoctadecanoyloxy)-2,2-bis(9-dodecanoyloxyoctadecanoyloxymethyl)propyl] dodecanedioate is CCCCCCCCCCCC(=O)OC(CCCCCCCCC)CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC(CCCCCCCCC)OC(=O)CCCCCCCCCCC)(COC(=O)CCCCCCCC(CCCCCCCCC)OC(=O)CCCCCCCCCCC)COC(=O)CCCCCCCC(CCCCCCCCC)OC(=O)CCCCCCCCCCC)(COC(=O)CCCCCCCC(CCCCCCCCC)OC(=O)CCCCCCCCCC)COC(=O)CCCCCCCC(CCCCCCCCC)OC(=O)CCCCCCCCCCC.
What is the InChIKey of 1-O-[2,2-bis(9-dodecanoyloxyoctadecanoyloxymethyl)-3-(9-undecanoyloxyoctadecanoyloxy)propyl] 12-O-[3-(9-dodecanoyloxyoctadecanoyloxy)-2,2-bis(9-dodecanoyloxyoctadecanoyloxymethyl)propyl] dodecanedioate?
The InChIKey is JOYRGRLCFQQMKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C201H376O28/c1-13-25-37-49-61-67-83-109-141-167-195(211)225-181(147-121-95-75-56-44-32-20-8)153-127-101-89-115-135-161-189(205)219-175-200(174-218-188(204)160-134-114-88-100-126-152-180(146-120-94-74-55-43-31-19-7)224-194(210)166-140-108-80-66-54-42-30-18-6,176-220-190(206)162-136-116-90-102-128-154-182(148-122-96-76-57-45-33-21-9)226-196(212)168-142-110-84-68-62-50-38-26-14-2)172-216-186(202)158-132-106-81-72-73-82-107-133-159-187(203)217-173-201(177-221-191(207)163-137-117-91-103-129-155-183(149-123-97-77-58-46-34-22-10)227-197(213)169-143-111-85-69-63-51-39-27-15-3,178-222-192(208)164-138-118-92-104-130-156-184(150-124-98-78-59-47-35-23-11)228-198(214)170-144-112-86-70-64-52-40-28-16-4)179-223-193(209)165-139-119-93-105-131-157-185(151-125-99-79-60-48-36-24-12)229-199(215)171-145-113-87-71-65-53-41-29-17-5/h180-185H,13-179H2,1-12H3.
What are the key properties of 1-O-[2,2-bis(9-dodecanoyloxyoctadecanoyloxymethyl)-3-(9-undecanoyloxyoctadecanoyloxy)propyl] 12-O-[3-(9-dodecanoyloxyoctadecanoyloxy)-2,2-bis(9-dodecanoyloxyoctadecanoyloxymethyl)propyl] dodecanedioate?
1-O-[2,2-bis(9-dodecanoyloxyoctadecanoyloxymethyl)-3-(9-undecanoyloxyoctadecanoyloxy)propyl] 12-O-[3-(9-dodecanoyloxyoctadecanoyloxy)-2,2-bis(9-dodecanoyloxyoctadecanoyloxymethyl)propyl] dodecanedioate has a molecular weight of 3241.19 g/mol, XLogP of 61.04, 188 rotatable bonds, 0 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[2,2-bis(9-dodecanoyloxyoctadecanoyloxymethyl)-3-(9-undecanoyloxyoctadecanoyloxy)propyl] 12-O-[3-(9-dodecanoyloxyoctadecanoyloxy)-2,2-bis(9-dodecanoyloxyoctadecanoyloxymethyl)propyl] dodecanedioate is sourced from PubChem (CID 166582147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).