2-[(1E,3E,5E,7E,9E)-3,7-dimethylundeca-1,3,5,7,9-pentaenyl]-5-methoxy-1,3,3-trimethylcyclohexene

C23H34O — CID 20701554

IUPAC2-[(1E,3E,5E,7E,9E)-3,7-dimethylundeca-1,3,5,7,9-pentaenyl]-5-methoxy-1,3,3-trimethylcyclohexene
SMILESC/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CC(OC)CC1(C)C
InChIInChI=1S/C23H34O/c1-8-9-11-18(2)12-10-13-19(3)14-15-22-20(4)16-21(24-7)17-23(22,5)6/h8-15,21H,16-17H2,1-7H3/b9-8+,12-10+,15-14+,18-11+,19-13+
InChIKeyUVQSSHBMEJTLLF-ZBOAPWKKSA-N
MW326.52 g/mol
LogP6.72
Rot. Bonds6

About 2-[(1E,3E,5E,7E,9E)-3,7-dimethylundeca-1,3,5,7,9-pentaenyl]-5-methoxy-1,3,3-trimethylcyclohexene

2-[(1E,3E,5E,7E,9E)-3,7-dimethylundeca-1,3,5,7,9-pentaenyl]-5-methoxy-1,3,3-trimethylcyclohexene (PubChem CID 20701554) has the molecular formula C23H34O and a molecular weight of 326.52 g/mol. Its IUPAC name is 2-[(1E,3E,5E,7E,9E)-3,7-dimethylundeca-1,3,5,7,9-pentaenyl]-5-methoxy-1,3,3-trimethylcyclohexene.

Molecular Properties

Compound Name2-[(1E,3E,5E,7E,9E)-3,7-dimethylundeca-1,3,5,7,9-pentaenyl]-5-methoxy-1,3,3-trimethylcyclohexene
PubChem CID20701554
Molecular FormulaC23H34O
Molecular Weight326.52 g/mol
Exact Mass326.26
IUPAC Name2-[(1E,3E,5E,7E,9E)-3,7-dimethylundeca-1,3,5,7,9-pentaenyl]-5-methoxy-1,3,3-trimethylcyclohexene
SMILESC/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CC(OC)CC1(C)C
InChIInChI=1S/C23H34O/c1-8-9-11-18(2)12-10-13-19(3)14-15-22-20(4)16-21(24-7)17-23(22,5)6/h8-15,21H,16-17H2,1-7H3/b9-8+,12-10+,15-14+,18-11+,19-13+
InChIKeyUVQSSHBMEJTLLF-ZBOAPWKKSA-N
XLogP6.72
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.52
LogP ≤ 56.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1E,3E,5E,7E,9E)-3,7-dimethylundeca-1,3,5,7,9-pentaenyl]-5-methoxy-1,3,3-trimethylcyclohexene?
The IUPAC name of 2-[(1E,3E,5E,7E,9E)-3,7-dimethylundeca-1,3,5,7,9-pentaenyl]-5-methoxy-1,3,3-trimethylcyclohexene (CID 20701554) is 2-[(1E,3E,5E,7E,9E)-3,7-dimethylundeca-1,3,5,7,9-pentaenyl]-5-methoxy-1,3,3-trimethylcyclohexene.
What is the SMILES notation for 2-[(1E,3E,5E,7E,9E)-3,7-dimethylundeca-1,3,5,7,9-pentaenyl]-5-methoxy-1,3,3-trimethylcyclohexene?
The canonical SMILES for 2-[(1E,3E,5E,7E,9E)-3,7-dimethylundeca-1,3,5,7,9-pentaenyl]-5-methoxy-1,3,3-trimethylcyclohexene is C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CC(OC)CC1(C)C.
What is the InChIKey of 2-[(1E,3E,5E,7E,9E)-3,7-dimethylundeca-1,3,5,7,9-pentaenyl]-5-methoxy-1,3,3-trimethylcyclohexene?
The InChIKey is UVQSSHBMEJTLLF-ZBOAPWKKSA-N. The full InChI is InChI=1S/C23H34O/c1-8-9-11-18(2)12-10-13-19(3)14-15-22-20(4)16-21(24-7)17-23(22,5)6/h8-15,21H,16-17H2,1-7H3/b9-8+,12-10+,15-14+,18-11+,19-13+.
What are the key properties of 2-[(1E,3E,5E,7E,9E)-3,7-dimethylundeca-1,3,5,7,9-pentaenyl]-5-methoxy-1,3,3-trimethylcyclohexene?
2-[(1E,3E,5E,7E,9E)-3,7-dimethylundeca-1,3,5,7,9-pentaenyl]-5-methoxy-1,3,3-trimethylcyclohexene has a molecular weight of 326.52 g/mol, XLogP of 6.72, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1E,3E,5E,7E,9E)-3,7-dimethylundeca-1,3,5,7,9-pentaenyl]-5-methoxy-1,3,3-trimethylcyclohexene is sourced from PubChem (CID 20701554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).