5-[(1E,3E,5E,7E)-2,6-dimethyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-1,3,5,7-tetraenyl]-2-methyl-4-[(1E,3E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]-4,5-dihydrooxepine

C40H56O — CID 15345521

IUPAC5-[(1E,3E,5E,7E)-2,6-dimethyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-1,3,5,7-tetraenyl]-2-methyl-4-[(1E,3E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]-4,5-dihydrooxepine
SMILESCC1=CC(/C=C(C)/C=C/C2=C(C)CCCC2(C)C)C(/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)CCCC2(C)C)C=CO1
InChIInChI=1S/C40H56O/c1-29(18-20-37-32(4)16-12-23-39(37,7)8)14-11-15-30(2)26-35-22-25-41-34(6)28-36(35)27-31(3)19-21-38-33(5)17-13-24-40(38,9)10/h11,14-15,18-22,25-28,35-36H,12-13,16-17,23-24H2,1-10H3/b15-11+,20-18+,21-19+,29-14+,30-26+,31-27+
InChIKeyHNVSNCCUONZQCU-HJBKJGAHSA-N
MW552.89 g/mol
LogP12.23
Rot. Bonds8

About 5-[(1E,3E,5E,7E)-2,6-dimethyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-1,3,5,7-tetraenyl]-2-methyl-4-[(1E,3E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]-4,5-dihydrooxepine

5-[(1E,3E,5E,7E)-2,6-dimethyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-1,3,5,7-tetraenyl]-2-methyl-4-[(1E,3E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]-4,5-dihydrooxepine (PubChem CID 15345521) has the molecular formula C40H56O and a molecular weight of 552.89 g/mol. Its IUPAC name is 5-[(1E,3E,5E,7E)-2,6-dimethyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-1,3,5,7-tetraenyl]-2-methyl-4-[(1E,3E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]-4,5-dihydrooxepine.

Molecular Properties

Compound Name5-[(1E,3E,5E,7E)-2,6-dimethyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-1,3,5,7-tetraenyl]-2-methyl-4-[(1E,3E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]-4,5-dihydrooxepine
PubChem CID15345521
Molecular FormulaC40H56O
Molecular Weight552.89 g/mol
Exact Mass552.43
IUPAC Name5-[(1E,3E,5E,7E)-2,6-dimethyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-1,3,5,7-tetraenyl]-2-methyl-4-[(1E,3E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]-4,5-dihydrooxepine
SMILESCC1=CC(/C=C(C)/C=C/C2=C(C)CCCC2(C)C)C(/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)CCCC2(C)C)C=CO1
InChIInChI=1S/C40H56O/c1-29(18-20-37-32(4)16-12-23-39(37,7)8)14-11-15-30(2)26-35-22-25-41-34(6)28-36(35)27-31(3)19-21-38-33(5)17-13-24-40(38,9)10/h11,14-15,18-22,25-28,35-36H,12-13,16-17,23-24H2,1-10H3/b15-11+,20-18+,21-19+,29-14+,30-26+,31-27+
InChIKeyHNVSNCCUONZQCU-HJBKJGAHSA-N
XLogP12.23
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.89
LogP ≤ 512.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 5-[(1E,3E,5E,7E)-2,6-dimethyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-1,3,5,7-tetraenyl]-2-methyl-4-[(1E,3E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]-4,5-dihydrooxepine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[(1E,3E,5E,7E)-2,6-dimethyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-1,3,5,7-tetraenyl]-2-methyl-4-[(1E,3E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]-4,5-dihydrooxepine?
The IUPAC name of 5-[(1E,3E,5E,7E)-2,6-dimethyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-1,3,5,7-tetraenyl]-2-methyl-4-[(1E,3E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]-4,5-dihydrooxepine (CID 15345521) is 5-[(1E,3E,5E,7E)-2,6-dimethyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-1,3,5,7-tetraenyl]-2-methyl-4-[(1E,3E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]-4,5-dihydrooxepine.
What is the SMILES notation for 5-[(1E,3E,5E,7E)-2,6-dimethyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-1,3,5,7-tetraenyl]-2-methyl-4-[(1E,3E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]-4,5-dihydrooxepine?
The canonical SMILES for 5-[(1E,3E,5E,7E)-2,6-dimethyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-1,3,5,7-tetraenyl]-2-methyl-4-[(1E,3E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]-4,5-dihydrooxepine is CC1=CC(/C=C(C)/C=C/C2=C(C)CCCC2(C)C)C(/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)CCCC2(C)C)C=CO1.
What is the InChIKey of 5-[(1E,3E,5E,7E)-2,6-dimethyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-1,3,5,7-tetraenyl]-2-methyl-4-[(1E,3E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]-4,5-dihydrooxepine?
The InChIKey is HNVSNCCUONZQCU-HJBKJGAHSA-N. The full InChI is InChI=1S/C40H56O/c1-29(18-20-37-32(4)16-12-23-39(37,7)8)14-11-15-30(2)26-35-22-25-41-34(6)28-36(35)27-31(3)19-21-38-33(5)17-13-24-40(38,9)10/h11,14-15,18-22,25-28,35-36H,12-13,16-17,23-24H2,1-10H3/b15-11+,20-18+,21-19+,29-14+,30-26+,31-27+.
What are the key properties of 5-[(1E,3E,5E,7E)-2,6-dimethyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-1,3,5,7-tetraenyl]-2-methyl-4-[(1E,3E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]-4,5-dihydrooxepine?
5-[(1E,3E,5E,7E)-2,6-dimethyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-1,3,5,7-tetraenyl]-2-methyl-4-[(1E,3E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]-4,5-dihydrooxepine has a molecular weight of 552.89 g/mol, XLogP of 12.23, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1E,3E,5E,7E)-2,6-dimethyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-1,3,5,7-tetraenyl]-2-methyl-4-[(1E,3E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]-4,5-dihydrooxepine is sourced from PubChem (CID 15345521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).