1-methoxy-3-(2-methylpropyl)-5,7-di(propan-2-ylidene)cycloheptene

C18H30O — CID 101358687

IUPAC1-methoxy-3-(2-methylpropyl)-5,7-di(propan-2-ylidene)cycloheptene
SMILESCOC1=CC(CC(C)C)CC(=C(C)C)CC1=C(C)C
InChIInChI=1S/C18H30O/c1-12(2)8-15-9-16(13(3)4)11-17(14(5)6)18(10-15)19-7/h10,12,15H,8-9,11H2,1-7H3
InChIKeyBAFLQKNJBNAEFW-UHFFFAOYSA-N
MW262.44 g/mol
LogP5.65
Rot. Bonds3

About 1-methoxy-3-(2-methylpropyl)-5,7-di(propan-2-ylidene)cycloheptene

1-methoxy-3-(2-methylpropyl)-5,7-di(propan-2-ylidene)cycloheptene (PubChem CID 101358687) has the molecular formula C18H30O and a molecular weight of 262.44 g/mol. Its IUPAC name is 1-methoxy-3-(2-methylpropyl)-5,7-di(propan-2-ylidene)cycloheptene.

Molecular Properties

Compound Name1-methoxy-3-(2-methylpropyl)-5,7-di(propan-2-ylidene)cycloheptene
PubChem CID101358687
Molecular FormulaC18H30O
Molecular Weight262.44 g/mol
Exact Mass262.23
IUPAC Name1-methoxy-3-(2-methylpropyl)-5,7-di(propan-2-ylidene)cycloheptene
SMILESCOC1=CC(CC(C)C)CC(=C(C)C)CC1=C(C)C
InChIInChI=1S/C18H30O/c1-12(2)8-15-9-16(13(3)4)11-17(14(5)6)18(10-15)19-7/h10,12,15H,8-9,11H2,1-7H3
InChIKeyBAFLQKNJBNAEFW-UHFFFAOYSA-N
XLogP5.65
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500262.44
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-(Difluoromethoxy)-2-(4,5-dimethylhex-5-en-2-yl)-1-(4-methylpent-1-en-2-yl)cyclohexa-1,3-diene
CID 166669721
1-Methoxy-3,3-dimethyl-5,7-di(propan-2-ylidene)cycloheptene
CID 11322273
3-Butyl-1-methoxy-5,7-di(propan-2-ylidene)cycloheptene
CID 86012146
1-Methoxy-3-methyl-5,7-di(propan-2-ylidene)cycloheptene
CID 86012150
5,7-Di(cyclohexylidene)-1-methoxy-3-methylcycloheptene
CID 86012156
3-Tert-butyl-1-methoxy-5,7-di(propan-2-ylidene)cycloheptene
CID 101358688
1,3,5-Trimethoxy-5-methyl-2-[(1r,6r)-3-methyl-6-(1-methylethenyl)-2-cyclohexen-1-yl]benzene
CID 129858259
CID 135003911
CID 135003911
7,8,9-Trimethoxy-1-methyl-2,3,4,5-tetrahydro-1H-benzo[a]cycloheptene
CID 616670
1-methyl-5-(2-methylpropyl)-5,6,7,8-tetrahydro-1H-isochromene
CID 57060986
5-butyl-5,6,7,8-tetrahydro-1H-isochromene
CID 57322545
2-ethoxy-1,6-dimethyl-3-[(E)-3,7,11-trimethylhexadec-11-enyl]cyclohexa-1,3-diene
CID 59271492

Frequently Asked Questions

What is the IUPAC name of 1-methoxy-3-(2-methylpropyl)-5,7-di(propan-2-ylidene)cycloheptene?
The IUPAC name of 1-methoxy-3-(2-methylpropyl)-5,7-di(propan-2-ylidene)cycloheptene (CID 101358687) is 1-methoxy-3-(2-methylpropyl)-5,7-di(propan-2-ylidene)cycloheptene.
What is the SMILES notation for 1-methoxy-3-(2-methylpropyl)-5,7-di(propan-2-ylidene)cycloheptene?
The canonical SMILES for 1-methoxy-3-(2-methylpropyl)-5,7-di(propan-2-ylidene)cycloheptene is COC1=CC(CC(C)C)CC(=C(C)C)CC1=C(C)C.
What is the InChIKey of 1-methoxy-3-(2-methylpropyl)-5,7-di(propan-2-ylidene)cycloheptene?
The InChIKey is BAFLQKNJBNAEFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O/c1-12(2)8-15-9-16(13(3)4)11-17(14(5)6)18(10-15)19-7/h10,12,15H,8-9,11H2,1-7H3.
What are the key properties of 1-methoxy-3-(2-methylpropyl)-5,7-di(propan-2-ylidene)cycloheptene?
1-methoxy-3-(2-methylpropyl)-5,7-di(propan-2-ylidene)cycloheptene has a molecular weight of 262.44 g/mol, XLogP of 5.65, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-3-(2-methylpropyl)-5,7-di(propan-2-ylidene)cycloheptene is sourced from PubChem (CID 101358687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).