(5E,9E)-1-[(5E)-6,10-dimethylundeca-5,9-dien-2-yl]-3a,6,10-trimethyl-4,7,8,11,12,12a-hexahydro-3H-cyclopenta[11]annulene

C30H48 — CID 165368628

IUPAC(5E,9E)-1-[(5E)-6,10-dimethylundeca-5,9-dien-2-yl]-3a,6,10-trimethyl-4,7,8,11,12,12a-hexahydro-3H-cyclopenta[11]annulene
SMILESCC(C)=CCC/C(C)=C/CCC(C)C1=CCC2(C)C/C=C(\C)CC/C=C(\C)CCC12
InChIInChI=1S/C30H48/c1-23(2)11-8-12-24(3)15-10-16-27(6)28-20-22-30(7)21-19-26(5)14-9-13-25(4)17-18-29(28)30/h11,13,15,19-20,27,29H,8-10,12,14,16-18,21-22H2,1-7H3/b24-15+,25-13+,26-19+
InChIKeyVVHPNQSUMLARNW-IKWXLNSOSA-N
MW408.71 g/mol
LogP9.90
Rot. Bonds7

About (5E,9E)-1-[(5E)-6,10-dimethylundeca-5,9-dien-2-yl]-3a,6,10-trimethyl-4,7,8,11,12,12a-hexahydro-3H-cyclopenta[11]annulene

(5E,9E)-1-[(5E)-6,10-dimethylundeca-5,9-dien-2-yl]-3a,6,10-trimethyl-4,7,8,11,12,12a-hexahydro-3H-cyclopenta[11]annulene (PubChem CID 165368628) has the molecular formula C30H48 and a molecular weight of 408.71 g/mol. Its IUPAC name is (5E,9E)-1-[(5E)-6,10-dimethylundeca-5,9-dien-2-yl]-3a,6,10-trimethyl-4,7,8,11,12,12a-hexahydro-3H-cyclopenta[11]annulene.

Molecular Properties

Compound Name(5E,9E)-1-[(5E)-6,10-dimethylundeca-5,9-dien-2-yl]-3a,6,10-trimethyl-4,7,8,11,12,12a-hexahydro-3H-cyclopenta[11]annulene
PubChem CID165368628
Molecular FormulaC30H48
Molecular Weight408.71 g/mol
Exact Mass408.38
IUPAC Name(5E,9E)-1-[(5E)-6,10-dimethylundeca-5,9-dien-2-yl]-3a,6,10-trimethyl-4,7,8,11,12,12a-hexahydro-3H-cyclopenta[11]annulene
SMILESCC(C)=CCC/C(C)=C/CCC(C)C1=CCC2(C)C/C=C(\C)CC/C=C(\C)CCC12
InChIInChI=1S/C30H48/c1-23(2)11-8-12-24(3)15-10-16-27(6)28-20-22-30(7)21-19-26(5)14-9-13-25(4)17-18-29(28)30/h11,13,15,19-20,27,29H,8-10,12,14,16-18,21-22H2,1-7H3/b24-15+,25-13+,26-19+
InChIKeyVVHPNQSUMLARNW-IKWXLNSOSA-N
XLogP9.90
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.71
LogP ≤ 59.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze (5E,9E)-1-[(5E)-6,10-dimethylundeca-5,9-dien-2-yl]-3a,6,10-trimethyl-4,7,8,11,12,12a-hexahydro-3H-cyclopenta[11]annulene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5E,9E)-1-[(5E)-6,10-dimethylundeca-5,9-dien-2-yl]-3a,6,10-trimethyl-4,7,8,11,12,12a-hexahydro-3H-cyclopenta[11]annulene?
The IUPAC name of (5E,9E)-1-[(5E)-6,10-dimethylundeca-5,9-dien-2-yl]-3a,6,10-trimethyl-4,7,8,11,12,12a-hexahydro-3H-cyclopenta[11]annulene (CID 165368628) is (5E,9E)-1-[(5E)-6,10-dimethylundeca-5,9-dien-2-yl]-3a,6,10-trimethyl-4,7,8,11,12,12a-hexahydro-3H-cyclopenta[11]annulene.
What is the SMILES notation for (5E,9E)-1-[(5E)-6,10-dimethylundeca-5,9-dien-2-yl]-3a,6,10-trimethyl-4,7,8,11,12,12a-hexahydro-3H-cyclopenta[11]annulene?
The canonical SMILES for (5E,9E)-1-[(5E)-6,10-dimethylundeca-5,9-dien-2-yl]-3a,6,10-trimethyl-4,7,8,11,12,12a-hexahydro-3H-cyclopenta[11]annulene is CC(C)=CCC/C(C)=C/CCC(C)C1=CCC2(C)C/C=C(\C)CC/C=C(\C)CCC12.
What is the InChIKey of (5E,9E)-1-[(5E)-6,10-dimethylundeca-5,9-dien-2-yl]-3a,6,10-trimethyl-4,7,8,11,12,12a-hexahydro-3H-cyclopenta[11]annulene?
The InChIKey is VVHPNQSUMLARNW-IKWXLNSOSA-N. The full InChI is InChI=1S/C30H48/c1-23(2)11-8-12-24(3)15-10-16-27(6)28-20-22-30(7)21-19-26(5)14-9-13-25(4)17-18-29(28)30/h11,13,15,19-20,27,29H,8-10,12,14,16-18,21-22H2,1-7H3/b24-15+,25-13+,26-19+.
What are the key properties of (5E,9E)-1-[(5E)-6,10-dimethylundeca-5,9-dien-2-yl]-3a,6,10-trimethyl-4,7,8,11,12,12a-hexahydro-3H-cyclopenta[11]annulene?
(5E,9E)-1-[(5E)-6,10-dimethylundeca-5,9-dien-2-yl]-3a,6,10-trimethyl-4,7,8,11,12,12a-hexahydro-3H-cyclopenta[11]annulene has a molecular weight of 408.71 g/mol, XLogP of 9.90, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (5E,9E)-1-[(5E)-6,10-dimethylundeca-5,9-dien-2-yl]-3a,6,10-trimethyl-4,7,8,11,12,12a-hexahydro-3H-cyclopenta[11]annulene is sourced from PubChem (CID 165368628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).