5,7-di(cyclohexylidene)-1-methoxy-3-methylcycloheptene

C21H32O — CID 86012156

IUPAC5,7-di(cyclohexylidene)-1-methoxy-3-methylcycloheptene
SMILESCOC1=CC(C)CC(=C2CCCCC2)CC1=C1CCCCC1
InChIInChI=1S/C21H32O/c1-16-13-19(17-9-5-3-6-10-17)15-20(21(14-16)22-2)18-11-7-4-8-12-18/h14,16H,3-13,15H2,1-2H3
InChIKeyYRNJJOLKCRZICL-UHFFFAOYSA-N
MW300.49 g/mol
LogP6.47
Rot. Bonds1

About 5,7-di(cyclohexylidene)-1-methoxy-3-methylcycloheptene

5,7-di(cyclohexylidene)-1-methoxy-3-methylcycloheptene (PubChem CID 86012156) has the molecular formula C21H32O and a molecular weight of 300.49 g/mol. Its IUPAC name is 5,7-di(cyclohexylidene)-1-methoxy-3-methylcycloheptene.

Molecular Properties

Compound Name5,7-di(cyclohexylidene)-1-methoxy-3-methylcycloheptene
PubChem CID86012156
Molecular FormulaC21H32O
Molecular Weight300.49 g/mol
Exact Mass300.25
IUPAC Name5,7-di(cyclohexylidene)-1-methoxy-3-methylcycloheptene
SMILESCOC1=CC(C)CC(=C2CCCCC2)CC1=C1CCCCC1
InChIInChI=1S/C21H32O/c1-16-13-19(17-9-5-3-6-10-17)15-20(21(14-16)22-2)18-11-7-4-8-12-18/h14,16H,3-13,15H2,1-2H3
InChIKeyYRNJJOLKCRZICL-UHFFFAOYSA-N
XLogP6.47
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.49
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,7-di(cyclohexylidene)-1-methoxy-3-methylcycloheptene?
The IUPAC name of 5,7-di(cyclohexylidene)-1-methoxy-3-methylcycloheptene (CID 86012156) is 5,7-di(cyclohexylidene)-1-methoxy-3-methylcycloheptene.
What is the SMILES notation for 5,7-di(cyclohexylidene)-1-methoxy-3-methylcycloheptene?
The canonical SMILES for 5,7-di(cyclohexylidene)-1-methoxy-3-methylcycloheptene is COC1=CC(C)CC(=C2CCCCC2)CC1=C1CCCCC1.
What is the InChIKey of 5,7-di(cyclohexylidene)-1-methoxy-3-methylcycloheptene?
The InChIKey is YRNJJOLKCRZICL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O/c1-16-13-19(17-9-5-3-6-10-17)15-20(21(14-16)22-2)18-11-7-4-8-12-18/h14,16H,3-13,15H2,1-2H3.
What are the key properties of 5,7-di(cyclohexylidene)-1-methoxy-3-methylcycloheptene?
5,7-di(cyclohexylidene)-1-methoxy-3-methylcycloheptene has a molecular weight of 300.49 g/mol, XLogP of 6.47, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-di(cyclohexylidene)-1-methoxy-3-methylcycloheptene is sourced from PubChem (CID 86012156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).