[(2E,4E,8E)-6-hydroxy-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,8-trienyl] acetate

C22H34O3 — CID 14033761

IUPAC[(2E,4E,8E)-6-hydroxy-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,8-trienyl] acetate
SMILESCC(=O)OC/C=C(C)/C=C/C(O)C(C)/C=C/C1=C(C)CCCC1(C)C
InChIInChI=1S/C22H34O3/c1-16(13-15-25-19(4)23)9-12-21(24)18(3)10-11-20-17(2)8-7-14-22(20,5)6/h9-13,18,21,24H,7-8,14-15H2,1-6H3/b11-10+,12-9+,16-13+
InChIKeyMUQFKCQTGGWOOV-RQLIGZMWSA-N
MW346.51 g/mol
LogP5.13
Rot. Bonds7

About [(2E,4E,8E)-6-hydroxy-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,8-trienyl] acetate

[(2E,4E,8E)-6-hydroxy-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,8-trienyl] acetate (PubChem CID 14033761) has the molecular formula C22H34O3 and a molecular weight of 346.51 g/mol. Its IUPAC name is [(2E,4E,8E)-6-hydroxy-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,8-trienyl] acetate.

Molecular Properties

Compound Name[(2E,4E,8E)-6-hydroxy-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,8-trienyl] acetate
PubChem CID14033761
Molecular FormulaC22H34O3
Molecular Weight346.51 g/mol
Exact Mass346.25
IUPAC Name[(2E,4E,8E)-6-hydroxy-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,8-trienyl] acetate
SMILESCC(=O)OC/C=C(C)/C=C/C(O)C(C)/C=C/C1=C(C)CCCC1(C)C
InChIInChI=1S/C22H34O3/c1-16(13-15-25-19(4)23)9-12-21(24)18(3)10-11-20-17(2)8-7-14-22(20,5)6/h9-13,18,21,24H,7-8,14-15H2,1-6H3/b11-10+,12-9+,16-13+
InChIKeyMUQFKCQTGGWOOV-RQLIGZMWSA-N
XLogP5.13
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.51
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(2Z,4E,6S,7R,8E)-6-bromo-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,8-trienyl] acetate
CID 11112339
(2Z,4E,6R,7R,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,8-triene-1,6-diol
CID 11088042
[3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-2,4-dienyl] acetate
CID 73097224
[(2Z,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] acetate
CID 10359171
[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] acetate
CID 5057
[(2Z,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)(1,2,5,6-13C4)nona-2,4,6,8-tetraenyl] acetate
CID 10854046
[(2Z,4Z,7E)-6-hydroxy-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,7-trienyl] acetate
CID 11163804
[6-hydroxy-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,7-trienyl] acetate
CID 54523864
2-[(1E,3E)-5-methoxy-3-methylpenta-1,3-dienyl]-1,3,3-trimethylcyclohexene
CID 10331613
4-[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoxy]-2,3-dihydroxy-4-oxobutanoic acid
CID 54518127
[3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-2,4-dienyl] hexadecanoate
CID 72773164
[(4E,6Z,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-4,6,8-trienyl] acetate
CID 137497552

Frequently Asked Questions

What is the IUPAC name of [(2E,4E,8E)-6-hydroxy-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,8-trienyl] acetate?
The IUPAC name of [(2E,4E,8E)-6-hydroxy-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,8-trienyl] acetate (CID 14033761) is [(2E,4E,8E)-6-hydroxy-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,8-trienyl] acetate.
What is the SMILES notation for [(2E,4E,8E)-6-hydroxy-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,8-trienyl] acetate?
The canonical SMILES for [(2E,4E,8E)-6-hydroxy-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,8-trienyl] acetate is CC(=O)OC/C=C(C)/C=C/C(O)C(C)/C=C/C1=C(C)CCCC1(C)C.
What is the InChIKey of [(2E,4E,8E)-6-hydroxy-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,8-trienyl] acetate?
The InChIKey is MUQFKCQTGGWOOV-RQLIGZMWSA-N. The full InChI is InChI=1S/C22H34O3/c1-16(13-15-25-19(4)23)9-12-21(24)18(3)10-11-20-17(2)8-7-14-22(20,5)6/h9-13,18,21,24H,7-8,14-15H2,1-6H3/b11-10+,12-9+,16-13+.
What are the key properties of [(2E,4E,8E)-6-hydroxy-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,8-trienyl] acetate?
[(2E,4E,8E)-6-hydroxy-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,8-trienyl] acetate has a molecular weight of 346.51 g/mol, XLogP of 5.13, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E,4E,8E)-6-hydroxy-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,8-trienyl] acetate is sourced from PubChem (CID 14033761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).