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

C18H30O — CID 86012146

IUPAC3-butyl-1-methoxy-5,7-di(propan-2-ylidene)cycloheptene
SMILESCCCCC1C=C(OC)C(=C(C)C)CC(=C(C)C)C1
InChIInChI=1S/C18H30O/c1-7-8-9-15-10-16(13(2)3)12-17(14(4)5)18(11-15)19-6/h11,15H,7-10,12H2,1-6H3
InChIKeyPKBTXFCKEOBZBU-UHFFFAOYSA-N
MW262.44 g/mol
LogP5.79
Rot. Bonds4

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

3-butyl-1-methoxy-5,7-di(propan-2-ylidene)cycloheptene (PubChem CID 86012146) has the molecular formula C18H30O and a molecular weight of 262.44 g/mol. Its IUPAC name is 3-butyl-1-methoxy-5,7-di(propan-2-ylidene)cycloheptene.

Molecular Properties

Compound Name3-butyl-1-methoxy-5,7-di(propan-2-ylidene)cycloheptene
PubChem CID86012146
Molecular FormulaC18H30O
Molecular Weight262.44 g/mol
Exact Mass262.23
IUPAC Name3-butyl-1-methoxy-5,7-di(propan-2-ylidene)cycloheptene
SMILESCCCCC1C=C(OC)C(=C(C)C)CC(=C(C)C)C1
InChIInChI=1S/C18H30O/c1-7-8-9-15-10-16(13(2)3)12-17(14(4)5)18(11-15)19-6/h11,15H,7-10,12H2,1-6H3
InChIKeyPKBTXFCKEOBZBU-UHFFFAOYSA-N
XLogP5.79
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500262.44
LogP ≤ 55.79
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
1-Methoxy-3-methyl-5,7-di(propan-2-ylidene)cycloheptene
CID 86012150
5,7-Di(cyclohexylidene)-1-methoxy-3-methylcycloheptene
CID 86012156
1-Methoxy-3-(2-methylpropyl)-5,7-di(propan-2-ylidene)cycloheptene
CID 101358687
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 3-butyl-1-methoxy-5,7-di(propan-2-ylidene)cycloheptene?
The IUPAC name of 3-butyl-1-methoxy-5,7-di(propan-2-ylidene)cycloheptene (CID 86012146) is 3-butyl-1-methoxy-5,7-di(propan-2-ylidene)cycloheptene.
What is the SMILES notation for 3-butyl-1-methoxy-5,7-di(propan-2-ylidene)cycloheptene?
The canonical SMILES for 3-butyl-1-methoxy-5,7-di(propan-2-ylidene)cycloheptene is CCCCC1C=C(OC)C(=C(C)C)CC(=C(C)C)C1.
What is the InChIKey of 3-butyl-1-methoxy-5,7-di(propan-2-ylidene)cycloheptene?
The InChIKey is PKBTXFCKEOBZBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O/c1-7-8-9-15-10-16(13(2)3)12-17(14(4)5)18(11-15)19-6/h11,15H,7-10,12H2,1-6H3.
What are the key properties of 3-butyl-1-methoxy-5,7-di(propan-2-ylidene)cycloheptene?
3-butyl-1-methoxy-5,7-di(propan-2-ylidene)cycloheptene has a molecular weight of 262.44 g/mol, XLogP of 5.79, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-1-methoxy-5,7-di(propan-2-ylidene)cycloheptene is sourced from PubChem (CID 86012146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).