[(2E,4E,6E,8E)-9-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenyl] acetate

C22H32O3 — CID 131769827

IUPAC[(2E,4E,6E,8E)-9-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenyl] acetate
SMILESCC(=O)OC/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C(O)CCC1(C)C
InChIInChI=1S/C22H32O3/c1-16(8-7-9-17(2)13-15-25-19(4)23)10-11-20-18(3)21(24)12-14-22(20,5)6/h7-11,13,21,24H,12,14-15H2,1-6H3/b9-7+,11-10+,16-8+,17-13+
InChIKeyULTPFVHSYYJYAE-BRMLSVPOSA-N
MW344.50 g/mol
LogP5.05
Rot. Bonds6

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

[(2E,4E,6E,8E)-9-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenyl] acetate (PubChem CID 131769827) has the molecular formula C22H32O3 and a molecular weight of 344.50 g/mol. Its IUPAC name is [(2E,4E,6E,8E)-9-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenyl] acetate.

Molecular Properties

Compound Name[(2E,4E,6E,8E)-9-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenyl] acetate
PubChem CID131769827
Molecular FormulaC22H32O3
Molecular Weight344.50 g/mol
Exact Mass344.24
IUPAC Name[(2E,4E,6E,8E)-9-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenyl] acetate
SMILESCC(=O)OC/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C(O)CCC1(C)C
InChIInChI=1S/C22H32O3/c1-16(8-7-9-17(2)13-15-25-19(4)23)10-11-20-18(3)21(24)12-14-22(20,5)6/h7-11,13,21,24H,12,14-15H2,1-6H3/b9-7+,11-10+,16-8+,17-13+
InChIKeyULTPFVHSYYJYAE-BRMLSVPOSA-N
XLogP5.05
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.50
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2E,4E,6E,8E)-9-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenyl] acetate?
The IUPAC name of [(2E,4E,6E,8E)-9-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenyl] acetate (CID 131769827) is [(2E,4E,6E,8E)-9-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenyl] acetate.
What is the SMILES notation for [(2E,4E,6E,8E)-9-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenyl] acetate?
The canonical SMILES for [(2E,4E,6E,8E)-9-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenyl] acetate is CC(=O)OC/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C(O)CCC1(C)C.
What is the InChIKey of [(2E,4E,6E,8E)-9-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenyl] acetate?
The InChIKey is ULTPFVHSYYJYAE-BRMLSVPOSA-N. The full InChI is InChI=1S/C22H32O3/c1-16(8-7-9-17(2)13-15-25-19(4)23)10-11-20-18(3)21(24)12-14-22(20,5)6/h7-11,13,21,24H,12,14-15H2,1-6H3/b9-7+,11-10+,16-8+,17-13+.
What are the key properties of [(2E,4E,6E,8E)-9-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenyl] acetate?
[(2E,4E,6E,8E)-9-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenyl] acetate has a molecular weight of 344.50 g/mol, XLogP of 5.05, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E,4E,6E,8E)-9-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenyl] acetate is sourced from PubChem (CID 131769827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).