3,7,11,15,19,23,27,31,35,39,43,47,51,55,59,63,67,71,75,79,83,87,91-tricosamethyldononaconta-6,10,14,18,22,26,30,34,38,42,46,50,54,58,62,66,70,74,78,82,86,90-docosaen-1-ol

C115H188O — CID 139698175

IUPAC3,7,11,15,19,23,27,31,35,39,43,47,51,55,59,63,67,71,75,79,83,87,91-tricosamethyldononaconta-6,10,14,18,22,26,30,34,38,42,46,50,54,58,62,66,70,74,78,82,86,90-docosaen-1-ol
SMILESCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)CCO
InChIInChI=1S/C115H188O/c1-93(2)47-25-48-94(3)49-26-50-95(4)51-27-52-96(5)53-28-54-97(6)55-29-56-98(7)57-30-58-99(8)59-31-60-100(9)61-32-62-101(10)63-33-64-102(11)65-34-66-103(12)67-35-68-104(13)69-36-70-105(14)71-37-72-106(15)73-38-74-107(16)75-39-76-108(17)77-40-78-109(18)79-41-80-110(19)81-42-82-111(20)83-43-84-112(21)85-44-86-113(22)87-45-88-114(23)89-46-90-115(24)91-92-116/h47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,115-116H,25-46,48,50,52,54,56,58,60,62,64,66,68,70,72,74,76,78,80,82,84,86,88,90-92H2,1-24H3
InChIKeyBGCTUBUZOXZQFP-UHFFFAOYSA-N
MW1586.77 g/mol
LogP39.01
Rot. Bonds68

About 3,7,11,15,19,23,27,31,35,39,43,47,51,55,59,63,67,71,75,79,83,87,91-tricosamethyldononaconta-6,10,14,18,22,26,30,34,38,42,46,50,54,58,62,66,70,74,78,82,86,90-docosaen-1-ol

3,7,11,15,19,23,27,31,35,39,43,47,51,55,59,63,67,71,75,79,83,87,91-tricosamethyldononaconta-6,10,14,18,22,26,30,34,38,42,46,50,54,58,62,66,70,74,78,82,86,90-docosaen-1-ol (PubChem CID 139698175) has the molecular formula C115H188O and a molecular weight of 1586.77 g/mol. Its IUPAC name is 3,7,11,15,19,23,27,31,35,39,43,47,51,55,59,63,67,71,75,79,83,87,91-tricosamethyldononaconta-6,10,14,18,22,26,30,34,38,42,46,50,54,58,62,66,70,74,78,82,86,90-docosaen-1-ol.

Molecular Properties

Compound Name3,7,11,15,19,23,27,31,35,39,43,47,51,55,59,63,67,71,75,79,83,87,91-tricosamethyldononaconta-6,10,14,18,22,26,30,34,38,42,46,50,54,58,62,66,70,74,78,82,86,90-docosaen-1-ol
PubChem CID139698175
Molecular FormulaC115H188O
Molecular Weight1586.77 g/mol
Exact Mass1585.47
IUPAC Name3,7,11,15,19,23,27,31,35,39,43,47,51,55,59,63,67,71,75,79,83,87,91-tricosamethyldononaconta-6,10,14,18,22,26,30,34,38,42,46,50,54,58,62,66,70,74,78,82,86,90-docosaen-1-ol
SMILESCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)CCO
InChIInChI=1S/C115H188O/c1-93(2)47-25-48-94(3)49-26-50-95(4)51-27-52-96(5)53-28-54-97(6)55-29-56-98(7)57-30-58-99(8)59-31-60-100(9)61-32-62-101(10)63-33-64-102(11)65-34-66-103(12)67-35-68-104(13)69-36-70-105(14)71-37-72-106(15)73-38-74-107(16)75-39-76-108(17)77-40-78-109(18)79-41-80-110(19)81-42-82-111(20)83-43-84-112(21)85-44-86-113(22)87-45-88-114(23)89-46-90-115(24)91-92-116/h47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,115-116H,25-46,48,50,52,54,56,58,60,62,64,66,68,70,72,74,76,78,80,82,84,86,88,90-92H2,1-24H3
InChIKeyBGCTUBUZOXZQFP-UHFFFAOYSA-N
XLogP39.01
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds68
Heavy Atoms116
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001586.77
LogP ≤ 539.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 3,7,11,15,19,23,27,31,35,39,43,47,51,55,59,63,67,71,75,79,83,87,91-tricosamethyldononaconta-6,10,14,18,22,26,30,34,38,42,46,50,54,58,62,66,70,74,78,82,86,90-docosaen-1-ol with MolForge

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Related Compounds

(6Z,10Z,14Z,18Z,22Z,26Z,30Z,34Z,38E,42E)-3,7,11,15,19,23,27,31,35,39,43,47-dodecamethyloctatetraconta-6,10,14,18,22,26,30,34,38,42,46-undecaen-1-ol
CID 91820232
3,7,11,15,19,23,27,31,35,39,43,47,51,55,59,63,67,71,75,79,83,87-docosamethyloctaoctaconta-6,10,14,18,22,26,30,34,38,42,46,50,54,58,62,66,70,74,78,82,86-henicosaen-1-ol
CID 139698181
(6E,10E,14E,18E,22E,26Z,30E,34E,38E,42E,46Z,50E,54E,58E,62E,66E,70E,74Z)-3,7,11,15,19,23,27,31,35,39,43,47,51,55,59,63,67,71,75,79-icosamethyloctaconta-6,10,14,18,22,26,30,34,38,42,46,50,54,58,62,66,70,74,78-nonadecaen-1-ol
CID 11818896
nona-2,6-dien-1-ol;3,7,11-trimethyldodeca-6,10-dien-1-ol
CID 174923071
(2E,6E,11S)-3,7,11,15-tetramethylhexadeca-2,6,14-trien-1-ol
CID 122388579
(Z,3S)-3,7-dimethylnon-6-en-1-ol
CID 156871638
methanol;3,7,11-trimethyldodecan-1-ol;(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-ol
CID 162032008
3,7-dimethyloct-6-en-1-ol;2-propan-2-yloxypropane
CID 174687264
(Z)-2,6-dimethyloct-2-ene-1,8-diol;methane
CID 175717951
6,6-dimethyl-2-methylidenebicyclo[3.1.1]heptan-3-ol;3,7,11-trimethyldodeca-6,10-dien-1-ol
CID 174923179
6,10,14-trimethyl-3-(3,7,11-trimethyldodeca-2,6,10-trienyl)pentadeca-5,9,13-trien-1-ol
CID 54034221
(6E)-3,7-dimethyldodeca-6,11-dien-1-ol
CID 21160167

Frequently Asked Questions

What is the IUPAC name of 3,7,11,15,19,23,27,31,35,39,43,47,51,55,59,63,67,71,75,79,83,87,91-tricosamethyldononaconta-6,10,14,18,22,26,30,34,38,42,46,50,54,58,62,66,70,74,78,82,86,90-docosaen-1-ol?
The IUPAC name of 3,7,11,15,19,23,27,31,35,39,43,47,51,55,59,63,67,71,75,79,83,87,91-tricosamethyldononaconta-6,10,14,18,22,26,30,34,38,42,46,50,54,58,62,66,70,74,78,82,86,90-docosaen-1-ol (CID 139698175) is 3,7,11,15,19,23,27,31,35,39,43,47,51,55,59,63,67,71,75,79,83,87,91-tricosamethyldononaconta-6,10,14,18,22,26,30,34,38,42,46,50,54,58,62,66,70,74,78,82,86,90-docosaen-1-ol.
What is the SMILES notation for 3,7,11,15,19,23,27,31,35,39,43,47,51,55,59,63,67,71,75,79,83,87,91-tricosamethyldononaconta-6,10,14,18,22,26,30,34,38,42,46,50,54,58,62,66,70,74,78,82,86,90-docosaen-1-ol?
The canonical SMILES for 3,7,11,15,19,23,27,31,35,39,43,47,51,55,59,63,67,71,75,79,83,87,91-tricosamethyldononaconta-6,10,14,18,22,26,30,34,38,42,46,50,54,58,62,66,70,74,78,82,86,90-docosaen-1-ol is CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)CCO.
What is the InChIKey of 3,7,11,15,19,23,27,31,35,39,43,47,51,55,59,63,67,71,75,79,83,87,91-tricosamethyldononaconta-6,10,14,18,22,26,30,34,38,42,46,50,54,58,62,66,70,74,78,82,86,90-docosaen-1-ol?
The InChIKey is BGCTUBUZOXZQFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C115H188O/c1-93(2)47-25-48-94(3)49-26-50-95(4)51-27-52-96(5)53-28-54-97(6)55-29-56-98(7)57-30-58-99(8)59-31-60-100(9)61-32-62-101(10)63-33-64-102(11)65-34-66-103(12)67-35-68-104(13)69-36-70-105(14)71-37-72-106(15)73-38-74-107(16)75-39-76-108(17)77-40-78-109(18)79-41-80-110(19)81-42-82-111(20)83-43-84-112(21)85-44-86-113(22)87-45-88-114(23)89-46-90-115(24)91-92-116/h47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,115-116H,25-46,48,50,52,54,56,58,60,62,64,66,68,70,72,74,76,78,80,82,84,86,88,90-92H2,1-24H3.
What are the key properties of 3,7,11,15,19,23,27,31,35,39,43,47,51,55,59,63,67,71,75,79,83,87,91-tricosamethyldononaconta-6,10,14,18,22,26,30,34,38,42,46,50,54,58,62,66,70,74,78,82,86,90-docosaen-1-ol?
3,7,11,15,19,23,27,31,35,39,43,47,51,55,59,63,67,71,75,79,83,87,91-tricosamethyldononaconta-6,10,14,18,22,26,30,34,38,42,46,50,54,58,62,66,70,74,78,82,86,90-docosaen-1-ol has a molecular weight of 1586.77 g/mol, XLogP of 39.01, 68 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7,11,15,19,23,27,31,35,39,43,47,51,55,59,63,67,71,75,79,83,87,91-tricosamethyldononaconta-6,10,14,18,22,26,30,34,38,42,46,50,54,58,62,66,70,74,78,82,86,90-docosaen-1-ol is sourced from PubChem (CID 139698175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).