[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] 2-hydroxyacetate

C22H32O3 — CID 18552247

IUPAC[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] 2-hydroxyacetate
SMILESCC1=C(/C=C/C(C)=C/C=C/C(C)=C/COC(=O)CO)C(C)(C)CCC1
InChIInChI=1S/C22H32O3/c1-17(8-6-9-18(2)13-15-25-21(24)16-23)11-12-20-19(3)10-7-14-22(20,4)5/h6,8-9,11-13,23H,7,10,14-16H2,1-5H3/b9-6+,12-11+,17-8+,18-13+
InChIKeyWACRADGEVLLXDY-APPAOJDWSA-N
MW344.50 g/mol
LogP5.05
Rot. Bonds7

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

[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] 2-hydroxyacetate (PubChem CID 18552247) has the molecular formula C22H32O3 and a molecular weight of 344.50 g/mol. Its IUPAC name is [(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] 2-hydroxyacetate.

Molecular Properties

Compound Name[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] 2-hydroxyacetate
PubChem CID18552247
Molecular FormulaC22H32O3
Molecular Weight344.50 g/mol
Exact Mass344.24
IUPAC Name[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] 2-hydroxyacetate
SMILESCC1=C(/C=C/C(C)=C/C=C/C(C)=C/COC(=O)CO)C(C)(C)CCC1
InChIInChI=1S/C22H32O3/c1-17(8-6-9-18(2)13-15-25-21(24)16-23)11-12-20-19(3)10-7-14-22(20,4)5/h6,8-9,11-13,23H,7,10,14-16H2,1-5H3/b9-6+,12-11+,17-8+,18-13+
InChIKeyWACRADGEVLLXDY-APPAOJDWSA-N
XLogP5.05
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
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'}

Analyze [(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] 2-hydroxyacetate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] 2-hydroxyacetate?
The IUPAC name of [(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] 2-hydroxyacetate (CID 18552247) is [(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] 2-hydroxyacetate.
What is the SMILES notation for [(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] 2-hydroxyacetate?
The canonical SMILES for [(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] 2-hydroxyacetate is CC1=C(/C=C/C(C)=C/C=C/C(C)=C/COC(=O)CO)C(C)(C)CCC1.
What is the InChIKey of [(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] 2-hydroxyacetate?
The InChIKey is WACRADGEVLLXDY-APPAOJDWSA-N. The full InChI is InChI=1S/C22H32O3/c1-17(8-6-9-18(2)13-15-25-21(24)16-23)11-12-20-19(3)10-7-14-22(20,4)5/h6,8-9,11-13,23H,7,10,14-16H2,1-5H3/b9-6+,12-11+,17-8+,18-13+.
What are the key properties of [(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] 2-hydroxyacetate?
[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] 2-hydroxyacetate has a molecular weight of 344.50 g/mol, XLogP of 5.05, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] 2-hydroxyacetate is sourced from PubChem (CID 18552247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).