2-[(1E,3E,5E,7E)-9-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3,7-dimethylnona-1,3,5,7-tetraenyl]-1,3,3-trimethylcyclohexene

C30H46O — CID 134983425

IUPAC2-[(1E,3E,5E,7E)-9-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3,7-dimethylnona-1,3,5,7-tetraenyl]-1,3,3-trimethylcyclohexene
SMILESCC(C)=CCC/C(C)=C/COC/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C
InChIInChI=1S/C30H46O/c1-24(2)12-9-13-26(4)19-22-31-23-20-27(5)15-10-14-25(3)17-18-29-28(6)16-11-21-30(29,7)8/h10,12,14-15,17-20H,9,11,13,16,21-23H2,1-8H3/b15-10+,18-17+,25-14+,26-19+,27-20+
InChIKeyGGMHFCMMMSJQBB-XYJLZTSTSA-N
MW422.70 g/mol
LogP9.23
Rot. Bonds11

About 2-[(1E,3E,5E,7E)-9-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3,7-dimethylnona-1,3,5,7-tetraenyl]-1,3,3-trimethylcyclohexene

2-[(1E,3E,5E,7E)-9-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3,7-dimethylnona-1,3,5,7-tetraenyl]-1,3,3-trimethylcyclohexene (PubChem CID 134983425) has the molecular formula C30H46O and a molecular weight of 422.70 g/mol. Its IUPAC name is 2-[(1E,3E,5E,7E)-9-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3,7-dimethylnona-1,3,5,7-tetraenyl]-1,3,3-trimethylcyclohexene.

Molecular Properties

Compound Name2-[(1E,3E,5E,7E)-9-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3,7-dimethylnona-1,3,5,7-tetraenyl]-1,3,3-trimethylcyclohexene
PubChem CID134983425
Molecular FormulaC30H46O
Molecular Weight422.70 g/mol
Exact Mass422.35
IUPAC Name2-[(1E,3E,5E,7E)-9-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3,7-dimethylnona-1,3,5,7-tetraenyl]-1,3,3-trimethylcyclohexene
SMILESCC(C)=CCC/C(C)=C/COC/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C
InChIInChI=1S/C30H46O/c1-24(2)12-9-13-26(4)19-22-31-23-20-27(5)15-10-14-25(3)17-18-29-28(6)16-11-21-30(29,7)8/h10,12,14-15,17-20H,9,11,13,16,21-23H2,1-8H3/b15-10+,18-17+,25-14+,26-19+,27-20+
InChIKeyGGMHFCMMMSJQBB-XYJLZTSTSA-N
XLogP9.23
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.70
LogP ≤ 59.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1E,3E,5E,7E)-9-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3,7-dimethylnona-1,3,5,7-tetraenyl]-1,3,3-trimethylcyclohexene?
The IUPAC name of 2-[(1E,3E,5E,7E)-9-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3,7-dimethylnona-1,3,5,7-tetraenyl]-1,3,3-trimethylcyclohexene (CID 134983425) is 2-[(1E,3E,5E,7E)-9-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3,7-dimethylnona-1,3,5,7-tetraenyl]-1,3,3-trimethylcyclohexene.
What is the SMILES notation for 2-[(1E,3E,5E,7E)-9-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3,7-dimethylnona-1,3,5,7-tetraenyl]-1,3,3-trimethylcyclohexene?
The canonical SMILES for 2-[(1E,3E,5E,7E)-9-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3,7-dimethylnona-1,3,5,7-tetraenyl]-1,3,3-trimethylcyclohexene is CC(C)=CCC/C(C)=C/COC/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C.
What is the InChIKey of 2-[(1E,3E,5E,7E)-9-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3,7-dimethylnona-1,3,5,7-tetraenyl]-1,3,3-trimethylcyclohexene?
The InChIKey is GGMHFCMMMSJQBB-XYJLZTSTSA-N. The full InChI is InChI=1S/C30H46O/c1-24(2)12-9-13-26(4)19-22-31-23-20-27(5)15-10-14-25(3)17-18-29-28(6)16-11-21-30(29,7)8/h10,12,14-15,17-20H,9,11,13,16,21-23H2,1-8H3/b15-10+,18-17+,25-14+,26-19+,27-20+.
What are the key properties of 2-[(1E,3E,5E,7E)-9-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3,7-dimethylnona-1,3,5,7-tetraenyl]-1,3,3-trimethylcyclohexene?
2-[(1E,3E,5E,7E)-9-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3,7-dimethylnona-1,3,5,7-tetraenyl]-1,3,3-trimethylcyclohexene has a molecular weight of 422.70 g/mol, XLogP of 9.23, 11 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)-9-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3,7-dimethylnona-1,3,5,7-tetraenyl]-1,3,3-trimethylcyclohexene is sourced from PubChem (CID 134983425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).