10-(acetyloxymethyl)-16-hydroxy-14-(hydroxymethyl)-2,6-dimethylhexadeca-2,6,10,14-tetraenoic acid

C22H34O6 — CID 162907165

IUPAC10-(acetyloxymethyl)-16-hydroxy-14-(hydroxymethyl)-2,6-dimethylhexadeca-2,6,10,14-tetraenoic acid
SMILESCC(=O)OCC(=CCCC(=CCO)CO)CCC=C(C)CCC=C(C)C(=O)O
InChIInChI=1S/C22H34O6/c1-17(7-4-9-18(2)22(26)27)8-5-11-21(16-28-19(3)25)12-6-10-20(15-24)13-14-23/h8-9,12-13,23-24H,4-7,10-11,14-16H2,1-3H3,(H,26,27)
InChIKeyOVHPIPGQIIWBKM-UHFFFAOYSA-N
MW394.51 g/mol
LogP3.70
Rot. Bonds14

About 10-(acetyloxymethyl)-16-hydroxy-14-(hydroxymethyl)-2,6-dimethylhexadeca-2,6,10,14-tetraenoic acid

10-(acetyloxymethyl)-16-hydroxy-14-(hydroxymethyl)-2,6-dimethylhexadeca-2,6,10,14-tetraenoic acid (PubChem CID 162907165) has the molecular formula C22H34O6 and a molecular weight of 394.51 g/mol. Its IUPAC name is 10-(acetyloxymethyl)-16-hydroxy-14-(hydroxymethyl)-2,6-dimethylhexadeca-2,6,10,14-tetraenoic acid.

Molecular Properties

Compound Name10-(acetyloxymethyl)-16-hydroxy-14-(hydroxymethyl)-2,6-dimethylhexadeca-2,6,10,14-tetraenoic acid
PubChem CID162907165
Molecular FormulaC22H34O6
Molecular Weight394.51 g/mol
Exact Mass394.24
IUPAC Name10-(acetyloxymethyl)-16-hydroxy-14-(hydroxymethyl)-2,6-dimethylhexadeca-2,6,10,14-tetraenoic acid
SMILESCC(=O)OCC(=CCCC(=CCO)CO)CCC=C(C)CCC=C(C)C(=O)O
InChIInChI=1S/C22H34O6/c1-17(7-4-9-18(2)22(26)27)8-5-11-21(16-28-19(3)25)12-6-10-20(15-24)13-14-23/h8-9,12-13,23-24H,4-7,10-11,14-16H2,1-3H3,(H,26,27)
InChIKeyOVHPIPGQIIWBKM-UHFFFAOYSA-N
XLogP3.70
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.51
LogP ≤ 53.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(2E,6E)-7-(hydroxymethyl)-3,11-dimethyldodeca-2,6,10-trienyl] acetate
CID 21159763
[(2E,5E)-2-(2-iodoethylidene)-6,10-dimethylundeca-5,9-dienyl] acetate
CID 170742837
(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
(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
16-hydroxy-10-(hydroxymethyl)-2,3,6,14-tetramethylhexadeca-3,6,10,14-tetraen-5-one
CID 163040386
(2Z,6Z,10Z)-12-acetyloxy-6-(acetyloxymethyl)-10-methyl-2-(4-methyl-3-methylidenepentyl)dodeca-2,6,10-trienoic acid
CID 163184455
[12-hydroxy-7-(hydroxymethyl)-3,11,15-trimethylhexadeca-2,6,10,14-tetraenyl] acetate
CID 163062353
[(E,2Z,6S)-10-hydroxy-2-[(Z)-6-hydroxy-4-methylhex-4-enylidene]-6,10-dimethyl-7-oxoundec-8-enyl] acetate
CID 162866464
(6Z,10Z,14Z,18Z)-2,23-bis(hydroxymethyl)-6,10,15,19-tetramethyltetracosa-2,6,10,14,18,22-hexaene-1,24-diol
CID 25112523
[(2E,6E)-2,6-dimethylocta-2,6-dienyl] acetate
CID 88547676

Frequently Asked Questions

What is the IUPAC name of 10-(acetyloxymethyl)-16-hydroxy-14-(hydroxymethyl)-2,6-dimethylhexadeca-2,6,10,14-tetraenoic acid?
The IUPAC name of 10-(acetyloxymethyl)-16-hydroxy-14-(hydroxymethyl)-2,6-dimethylhexadeca-2,6,10,14-tetraenoic acid (CID 162907165) is 10-(acetyloxymethyl)-16-hydroxy-14-(hydroxymethyl)-2,6-dimethylhexadeca-2,6,10,14-tetraenoic acid.
What is the SMILES notation for 10-(acetyloxymethyl)-16-hydroxy-14-(hydroxymethyl)-2,6-dimethylhexadeca-2,6,10,14-tetraenoic acid?
The canonical SMILES for 10-(acetyloxymethyl)-16-hydroxy-14-(hydroxymethyl)-2,6-dimethylhexadeca-2,6,10,14-tetraenoic acid is CC(=O)OCC(=CCCC(=CCO)CO)CCC=C(C)CCC=C(C)C(=O)O.
What is the InChIKey of 10-(acetyloxymethyl)-16-hydroxy-14-(hydroxymethyl)-2,6-dimethylhexadeca-2,6,10,14-tetraenoic acid?
The InChIKey is OVHPIPGQIIWBKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34O6/c1-17(7-4-9-18(2)22(26)27)8-5-11-21(16-28-19(3)25)12-6-10-20(15-24)13-14-23/h8-9,12-13,23-24H,4-7,10-11,14-16H2,1-3H3,(H,26,27).
What are the key properties of 10-(acetyloxymethyl)-16-hydroxy-14-(hydroxymethyl)-2,6-dimethylhexadeca-2,6,10,14-tetraenoic acid?
10-(acetyloxymethyl)-16-hydroxy-14-(hydroxymethyl)-2,6-dimethylhexadeca-2,6,10,14-tetraenoic acid has a molecular weight of 394.51 g/mol, XLogP of 3.70, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(acetyloxymethyl)-16-hydroxy-14-(hydroxymethyl)-2,6-dimethylhexadeca-2,6,10,14-tetraenoic acid is sourced from PubChem (CID 162907165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).