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

C22H32O3 — CID 11013364

IUPAC[(2Z,4E,8E)-3,7-dimethyl-6-oxo-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/C22H32O3/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/h9-13,18H,7-8,14-15H2,1-6H3/b11-10+,12-9+,16-13-
InChIKeyNKQJFISQTMGHCK-MADVWYTMSA-N
MW344.50 g/mol
LogP5.34
Rot. Bonds7

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

[(2Z,4E,8E)-3,7-dimethyl-6-oxo-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,8-trienyl] acetate (PubChem CID 11013364) has the molecular formula C22H32O3 and a molecular weight of 344.50 g/mol. Its IUPAC name is [(2Z,4E,8E)-3,7-dimethyl-6-oxo-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,8-trienyl] acetate.

Molecular Properties

Compound Name[(2Z,4E,8E)-3,7-dimethyl-6-oxo-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,8-trienyl] acetate
PubChem CID11013364
Molecular FormulaC22H32O3
Molecular Weight344.50 g/mol
Exact Mass344.24
IUPAC Name[(2Z,4E,8E)-3,7-dimethyl-6-oxo-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/C22H32O3/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/h9-13,18H,7-8,14-15H2,1-6H3/b11-10+,12-9+,16-13-
InChIKeyNKQJFISQTMGHCK-MADVWYTMSA-N
XLogP5.34
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.50
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(2Z,4E,8E)-3,7-dimethyl-6-oxo-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,8-trienyl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Retinol, acetate
CID 638034
Hydroprene
CID 5372477
S-Hydroprene
CID 5282198
Retinyl Retinoate
CID 10303376
Zuretinol Acetate
CID 10245972
beta-Ionyl acetate
CID 90720
Ethyl beta-apo-8'-carotenoate
CID 6391647
Retinyl propionate
CID 6394572
Methyl retinoate
CID 5378821
beta-Ionyl acetate, (E)-
CID 5797328
Heteranthin
CID 16083083
Retinol, 15-acetate, 13-cis-
CID 10359171

Frequently Asked Questions

What is the IUPAC name of [(2Z,4E,8E)-3,7-dimethyl-6-oxo-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,8-trienyl] acetate?
The IUPAC name of [(2Z,4E,8E)-3,7-dimethyl-6-oxo-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,8-trienyl] acetate (CID 11013364) is [(2Z,4E,8E)-3,7-dimethyl-6-oxo-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,8-trienyl] acetate.
What is the SMILES notation for [(2Z,4E,8E)-3,7-dimethyl-6-oxo-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,8-trienyl] acetate?
The canonical SMILES for [(2Z,4E,8E)-3,7-dimethyl-6-oxo-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 [(2Z,4E,8E)-3,7-dimethyl-6-oxo-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,8-trienyl] acetate?
The InChIKey is NKQJFISQTMGHCK-MADVWYTMSA-N. The full InChI is InChI=1S/C22H32O3/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/h9-13,18H,7-8,14-15H2,1-6H3/b11-10+,12-9+,16-13-.
What are the key properties of [(2Z,4E,8E)-3,7-dimethyl-6-oxo-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,8-trienyl] acetate?
[(2Z,4E,8E)-3,7-dimethyl-6-oxo-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,8-trienyl] acetate has a molecular weight of 344.50 g/mol, XLogP of 5.34, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2Z,4E,8E)-3,7-dimethyl-6-oxo-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,8-trienyl] acetate is sourced from PubChem (CID 11013364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).