[12-hydroxy-7-(hydroxymethyl)-3,11,15-trimethylhexadeca-2,6,10,14-tetraenyl] acetate

C22H36O4 — CID 163062353

IUPAC[12-hydroxy-7-(hydroxymethyl)-3,11,15-trimethylhexadeca-2,6,10,14-tetraenyl] acetate
SMILESCC(=O)OCC=C(C)CCC=C(CO)CCC=C(C)C(O)CC=C(C)C
InChIInChI=1S/C22H36O4/c1-17(2)12-13-22(25)19(4)9-7-11-21(16-23)10-6-8-18(3)14-15-26-20(5)24/h9-10,12,14,22-23,25H,6-8,11,13,15-16H2,1-5H3
InChIKeyPQGMCBMSYRPHIV-UHFFFAOYSA-N
MW364.53 g/mol
LogP4.64
Rot. Bonds12

About [12-hydroxy-7-(hydroxymethyl)-3,11,15-trimethylhexadeca-2,6,10,14-tetraenyl] acetate

[12-hydroxy-7-(hydroxymethyl)-3,11,15-trimethylhexadeca-2,6,10,14-tetraenyl] acetate (PubChem CID 163062353) has the molecular formula C22H36O4 and a molecular weight of 364.53 g/mol. Its IUPAC name is [12-hydroxy-7-(hydroxymethyl)-3,11,15-trimethylhexadeca-2,6,10,14-tetraenyl] acetate.

Molecular Properties

Compound Name[12-hydroxy-7-(hydroxymethyl)-3,11,15-trimethylhexadeca-2,6,10,14-tetraenyl] acetate
PubChem CID163062353
Molecular FormulaC22H36O4
Molecular Weight364.53 g/mol
Exact Mass364.26
IUPAC Name[12-hydroxy-7-(hydroxymethyl)-3,11,15-trimethylhexadeca-2,6,10,14-tetraenyl] acetate
SMILESCC(=O)OCC=C(C)CCC=C(CO)CCC=C(C)C(O)CC=C(C)C
InChIInChI=1S/C22H36O4/c1-17(2)12-13-22(25)19(4)9-7-11-21(16-23)10-6-8-18(3)14-15-26-20(5)24/h9-10,12,14,22-23,25H,6-8,11,13,15-16H2,1-5H3
InChIKeyPQGMCBMSYRPHIV-UHFFFAOYSA-N
XLogP4.64
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.53
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(2E,6E)-7-(hydroxymethyl)-3,11-dimethyldodeca-2,6,10-trienyl] acetate
CID 21159763
3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaenyl acetate
CID 78421842
(5E)-7-hydroxy-6,10-dimethylundeca-5,9-dien-2-one
CID 91999240
methyl (4E,8E)-2-acetyl-5-(hydroxymethyl)-9,13-dimethyltetradeca-4,8,12-trienoate
CID 166542020
10-(acetyloxymethyl)-16-hydroxy-14-(hydroxymethyl)-2,6-dimethylhexadeca-2,6,10,14-tetraenoic acid
CID 162907165
[(2E,6E)-8-chloro-3,7-dimethylocta-2,6-dienyl] acetate
CID 10878979
(2E,6E,10E)-6,10-dimethyl-2-(4-methylpent-3-enyl)dodeca-2,6,10-triene-1,12-diol
CID 10236560
(2Z,6E,10E)-6,10-dimethyl-2-(4-methylpent-3-enyl)dodeca-2,6,10-triene-1,12-diol
CID 23466450
bis[(2Z)-3,7-dimethylocta-2,6-dienyl] butanedioate
CID 57495010
(2Z,6E)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-6-methylocta-2,6-diene-1,8-diol;methoxymethane
CID 23466441
[7-(acetyloxymethyl)-15-hydroxy-3,11,15-trimethyl-14-oxohexadeca-2,6,10-trienyl] acetate
CID 162908539
[(2E,6Z,10E,14Z,18Z,22E,26E,30Z,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenyl] (4Z)-5,9-dimethyldeca-4,8-dienoate
CID 24837329

Frequently Asked Questions

What is the IUPAC name of [12-hydroxy-7-(hydroxymethyl)-3,11,15-trimethylhexadeca-2,6,10,14-tetraenyl] acetate?
The IUPAC name of [12-hydroxy-7-(hydroxymethyl)-3,11,15-trimethylhexadeca-2,6,10,14-tetraenyl] acetate (CID 163062353) is [12-hydroxy-7-(hydroxymethyl)-3,11,15-trimethylhexadeca-2,6,10,14-tetraenyl] acetate.
What is the SMILES notation for [12-hydroxy-7-(hydroxymethyl)-3,11,15-trimethylhexadeca-2,6,10,14-tetraenyl] acetate?
The canonical SMILES for [12-hydroxy-7-(hydroxymethyl)-3,11,15-trimethylhexadeca-2,6,10,14-tetraenyl] acetate is CC(=O)OCC=C(C)CCC=C(CO)CCC=C(C)C(O)CC=C(C)C.
What is the InChIKey of [12-hydroxy-7-(hydroxymethyl)-3,11,15-trimethylhexadeca-2,6,10,14-tetraenyl] acetate?
The InChIKey is PQGMCBMSYRPHIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36O4/c1-17(2)12-13-22(25)19(4)9-7-11-21(16-23)10-6-8-18(3)14-15-26-20(5)24/h9-10,12,14,22-23,25H,6-8,11,13,15-16H2,1-5H3.
What are the key properties of [12-hydroxy-7-(hydroxymethyl)-3,11,15-trimethylhexadeca-2,6,10,14-tetraenyl] acetate?
[12-hydroxy-7-(hydroxymethyl)-3,11,15-trimethylhexadeca-2,6,10,14-tetraenyl] acetate has a molecular weight of 364.53 g/mol, XLogP of 4.64, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [12-hydroxy-7-(hydroxymethyl)-3,11,15-trimethylhexadeca-2,6,10,14-tetraenyl] acetate is sourced from PubChem (CID 163062353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).