1-[1-[2-methoxy-5-[2-(5-methylcyclohexen-1-yl)propanoyl]cyclohexa-1,5-dien-1-yl]cyclopropyl]-2-methylbutan-1-one

C25H36O3 — CID 90763611

IUPAC1-[1-[2-methoxy-5-[2-(5-methylcyclohexen-1-yl)propanoyl]cyclohexa-1,5-dien-1-yl]cyclopropyl]-2-methylbutan-1-one
SMILESCCC(C)C(=O)C1(C2=C(OC)CCC(C(=O)C(C)C3=CCCC(C)C3)=C2)CC1
InChIInChI=1S/C25H36O3/c1-6-17(3)24(27)25(12-13-25)21-15-20(10-11-22(21)28-5)23(26)18(4)19-9-7-8-16(2)14-19/h9,15-18H,6-8,10-14H2,1-5H3
InChIKeyVKDQCIBTZXYCFJ-UHFFFAOYSA-N
MW384.56 g/mol
LogP5.95
Rot. Bonds8

About 1-[1-[2-methoxy-5-[2-(5-methylcyclohexen-1-yl)propanoyl]cyclohexa-1,5-dien-1-yl]cyclopropyl]-2-methylbutan-1-one

1-[1-[2-methoxy-5-[2-(5-methylcyclohexen-1-yl)propanoyl]cyclohexa-1,5-dien-1-yl]cyclopropyl]-2-methylbutan-1-one (PubChem CID 90763611) has the molecular formula C25H36O3 and a molecular weight of 384.56 g/mol. Its IUPAC name is 1-[1-[2-methoxy-5-[2-(5-methylcyclohexen-1-yl)propanoyl]cyclohexa-1,5-dien-1-yl]cyclopropyl]-2-methylbutan-1-one.

Molecular Properties

Compound Name1-[1-[2-methoxy-5-[2-(5-methylcyclohexen-1-yl)propanoyl]cyclohexa-1,5-dien-1-yl]cyclopropyl]-2-methylbutan-1-one
PubChem CID90763611
Molecular FormulaC25H36O3
Molecular Weight384.56 g/mol
Exact Mass384.27
IUPAC Name1-[1-[2-methoxy-5-[2-(5-methylcyclohexen-1-yl)propanoyl]cyclohexa-1,5-dien-1-yl]cyclopropyl]-2-methylbutan-1-one
SMILESCCC(C)C(=O)C1(C2=C(OC)CCC(C(=O)C(C)C3=CCCC(C)C3)=C2)CC1
InChIInChI=1S/C25H36O3/c1-6-17(3)24(27)25(12-13-25)21-15-20(10-11-22(21)28-5)23(26)18(4)19-9-7-8-16(2)14-19/h9,15-18H,6-8,10-14H2,1-5H3
InChIKeyVKDQCIBTZXYCFJ-UHFFFAOYSA-N
XLogP5.95
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.56
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 1-[1-[2-methoxy-5-[2-(5-methylcyclohexen-1-yl)propanoyl]cyclohexa-1,5-dien-1-yl]cyclopropyl]-2-methylbutan-1-one?
The IUPAC name of 1-[1-[2-methoxy-5-[2-(5-methylcyclohexen-1-yl)propanoyl]cyclohexa-1,5-dien-1-yl]cyclopropyl]-2-methylbutan-1-one (CID 90763611) is 1-[1-[2-methoxy-5-[2-(5-methylcyclohexen-1-yl)propanoyl]cyclohexa-1,5-dien-1-yl]cyclopropyl]-2-methylbutan-1-one.
What is the SMILES notation for 1-[1-[2-methoxy-5-[2-(5-methylcyclohexen-1-yl)propanoyl]cyclohexa-1,5-dien-1-yl]cyclopropyl]-2-methylbutan-1-one?
The canonical SMILES for 1-[1-[2-methoxy-5-[2-(5-methylcyclohexen-1-yl)propanoyl]cyclohexa-1,5-dien-1-yl]cyclopropyl]-2-methylbutan-1-one is CCC(C)C(=O)C1(C2=C(OC)CCC(C(=O)C(C)C3=CCCC(C)C3)=C2)CC1.
What is the InChIKey of 1-[1-[2-methoxy-5-[2-(5-methylcyclohexen-1-yl)propanoyl]cyclohexa-1,5-dien-1-yl]cyclopropyl]-2-methylbutan-1-one?
The InChIKey is VKDQCIBTZXYCFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36O3/c1-6-17(3)24(27)25(12-13-25)21-15-20(10-11-22(21)28-5)23(26)18(4)19-9-7-8-16(2)14-19/h9,15-18H,6-8,10-14H2,1-5H3.
What are the key properties of 1-[1-[2-methoxy-5-[2-(5-methylcyclohexen-1-yl)propanoyl]cyclohexa-1,5-dien-1-yl]cyclopropyl]-2-methylbutan-1-one?
1-[1-[2-methoxy-5-[2-(5-methylcyclohexen-1-yl)propanoyl]cyclohexa-1,5-dien-1-yl]cyclopropyl]-2-methylbutan-1-one has a molecular weight of 384.56 g/mol, XLogP of 5.95, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-methoxy-5-[2-(5-methylcyclohexen-1-yl)propanoyl]cyclohexa-1,5-dien-1-yl]cyclopropyl]-2-methylbutan-1-one is sourced from PubChem (CID 90763611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).