5-butoxy-3-(2-cycloheptylcyclopropyl)-5-methylcyclopent-2-en-1-one

C20H32O2 — CID 143468550

IUPAC5-butoxy-3-(2-cycloheptylcyclopropyl)-5-methylcyclopent-2-en-1-one
SMILESCCCCOC1(C)CC(C2CC2C2CCCCCC2)=CC1=O
InChIInChI=1S/C20H32O2/c1-3-4-11-22-20(2)14-16(12-19(20)21)18-13-17(18)15-9-7-5-6-8-10-15/h12,15,17-18H,3-11,13-14H2,1-2H3
InChIKeyPCGJKWBJIOYLTP-UHFFFAOYSA-N
MW304.47 g/mol
LogP5.07
Rot. Bonds6

About 5-butoxy-3-(2-cycloheptylcyclopropyl)-5-methylcyclopent-2-en-1-one

5-butoxy-3-(2-cycloheptylcyclopropyl)-5-methylcyclopent-2-en-1-one (PubChem CID 143468550) has the molecular formula C20H32O2 and a molecular weight of 304.47 g/mol. Its IUPAC name is 5-butoxy-3-(2-cycloheptylcyclopropyl)-5-methylcyclopent-2-en-1-one.

Molecular Properties

Compound Name5-butoxy-3-(2-cycloheptylcyclopropyl)-5-methylcyclopent-2-en-1-one
PubChem CID143468550
Molecular FormulaC20H32O2
Molecular Weight304.47 g/mol
Exact Mass304.24
IUPAC Name5-butoxy-3-(2-cycloheptylcyclopropyl)-5-methylcyclopent-2-en-1-one
SMILESCCCCOC1(C)CC(C2CC2C2CCCCCC2)=CC1=O
InChIInChI=1S/C20H32O2/c1-3-4-11-22-20(2)14-16(12-19(20)21)18-13-17(18)15-9-7-5-6-8-10-15/h12,15,17-18H,3-11,13-14H2,1-2H3
InChIKeyPCGJKWBJIOYLTP-UHFFFAOYSA-N
XLogP5.07
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.47
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-Hexan-3-yloxy-3,5-dimethylcyclopent-2-en-1-one;methylcycloheptane;molecular hydrogen
CID 143147057
3-(6-Ethoxy-2,6-dimethylheptyl)cyclopent-2-en-1-one
CID 154166177
1-(Cyclohepten-1-yl)-2-cyclopropyl-2-ethoxyethanone
CID 106652233
1-(Cyclohepten-1-yl)-2-ethoxy-2-methylbutan-1-one
CID 106652247
1-(Cyclohepten-1-yl)-2-ethoxy-2-ethylbutan-1-one
CID 106652249
Cyclohepten-1-yl-(1-ethoxycyclopentyl)methanone
CID 106652254
Cyclohepten-1-yl-(1-ethoxy-3-methylcyclohexyl)methanone
CID 106652274
Cycloocten-1-yl-(1-ethoxycycloheptyl)methanone
CID 106652283
Cyclohepten-1-yl-(1-ethoxycycloheptyl)methanone
CID 106652284
Cyclohexen-1-yl-(1-ethoxycycloheptyl)methanone
CID 106652285
1-(1-Methoxycycloheptyl)-3-methylbut-2-en-1-one
CID 116750501
1-(1-Ethoxycycloheptyl)-3-methylbut-2-en-1-one
CID 116750750

Frequently Asked Questions

What is the IUPAC name of 5-butoxy-3-(2-cycloheptylcyclopropyl)-5-methylcyclopent-2-en-1-one?
The IUPAC name of 5-butoxy-3-(2-cycloheptylcyclopropyl)-5-methylcyclopent-2-en-1-one (CID 143468550) is 5-butoxy-3-(2-cycloheptylcyclopropyl)-5-methylcyclopent-2-en-1-one.
What is the SMILES notation for 5-butoxy-3-(2-cycloheptylcyclopropyl)-5-methylcyclopent-2-en-1-one?
The canonical SMILES for 5-butoxy-3-(2-cycloheptylcyclopropyl)-5-methylcyclopent-2-en-1-one is CCCCOC1(C)CC(C2CC2C2CCCCCC2)=CC1=O.
What is the InChIKey of 5-butoxy-3-(2-cycloheptylcyclopropyl)-5-methylcyclopent-2-en-1-one?
The InChIKey is PCGJKWBJIOYLTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32O2/c1-3-4-11-22-20(2)14-16(12-19(20)21)18-13-17(18)15-9-7-5-6-8-10-15/h12,15,17-18H,3-11,13-14H2,1-2H3.
What are the key properties of 5-butoxy-3-(2-cycloheptylcyclopropyl)-5-methylcyclopent-2-en-1-one?
5-butoxy-3-(2-cycloheptylcyclopropyl)-5-methylcyclopent-2-en-1-one has a molecular weight of 304.47 g/mol, XLogP of 5.07, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butoxy-3-(2-cycloheptylcyclopropyl)-5-methylcyclopent-2-en-1-one is sourced from PubChem (CID 143468550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).