7-(3-hydroxybutyl)-1-methyl-4-propan-2-ylidenebicyclo[4.1.0]heptan-3-one

C15H24O2 — CID 78178011

IUPAC7-(3-hydroxybutyl)-1-methyl-4-propan-2-ylidenebicyclo[4.1.0]heptan-3-one
SMILESCC(C)=C1CC2C(CCC(C)O)C2(C)CC1=O
InChIInChI=1S/C15H24O2/c1-9(2)11-7-13-12(6-5-10(3)16)15(13,4)8-14(11)17/h10,12-13,16H,5-8H2,1-4H3
InChIKeyOQZCUYXRSFWCJU-UHFFFAOYSA-N
MW236.35 g/mol
LogP3.10
Rot. Bonds3

About 7-(3-hydroxybutyl)-1-methyl-4-propan-2-ylidenebicyclo[4.1.0]heptan-3-one

7-(3-hydroxybutyl)-1-methyl-4-propan-2-ylidenebicyclo[4.1.0]heptan-3-one (PubChem CID 78178011) has the molecular formula C15H24O2 and a molecular weight of 236.35 g/mol. Its IUPAC name is 7-(3-hydroxybutyl)-1-methyl-4-propan-2-ylidenebicyclo[4.1.0]heptan-3-one.

Molecular Properties

Compound Name7-(3-hydroxybutyl)-1-methyl-4-propan-2-ylidenebicyclo[4.1.0]heptan-3-one
PubChem CID78178011
Molecular FormulaC15H24O2
Molecular Weight236.35 g/mol
Exact Mass236.18
IUPAC Name7-(3-hydroxybutyl)-1-methyl-4-propan-2-ylidenebicyclo[4.1.0]heptan-3-one
SMILESCC(C)=C1CC2C(CCC(C)O)C2(C)CC1=O
InChIInChI=1S/C15H24O2/c1-9(2)11-7-13-12(6-5-10(3)16)15(13,4)8-14(11)17/h10,12-13,16H,5-8H2,1-4H3
InChIKeyOQZCUYXRSFWCJU-UHFFFAOYSA-N
XLogP3.10
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.35
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-(3-hydroxybutyl)-1-methyl-4-propan-2-ylidenebicyclo[4.1.0]heptan-3-one?
The IUPAC name of 7-(3-hydroxybutyl)-1-methyl-4-propan-2-ylidenebicyclo[4.1.0]heptan-3-one (CID 78178011) is 7-(3-hydroxybutyl)-1-methyl-4-propan-2-ylidenebicyclo[4.1.0]heptan-3-one.
What is the SMILES notation for 7-(3-hydroxybutyl)-1-methyl-4-propan-2-ylidenebicyclo[4.1.0]heptan-3-one?
The canonical SMILES for 7-(3-hydroxybutyl)-1-methyl-4-propan-2-ylidenebicyclo[4.1.0]heptan-3-one is CC(C)=C1CC2C(CCC(C)O)C2(C)CC1=O.
What is the InChIKey of 7-(3-hydroxybutyl)-1-methyl-4-propan-2-ylidenebicyclo[4.1.0]heptan-3-one?
The InChIKey is OQZCUYXRSFWCJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O2/c1-9(2)11-7-13-12(6-5-10(3)16)15(13,4)8-14(11)17/h10,12-13,16H,5-8H2,1-4H3.
What are the key properties of 7-(3-hydroxybutyl)-1-methyl-4-propan-2-ylidenebicyclo[4.1.0]heptan-3-one?
7-(3-hydroxybutyl)-1-methyl-4-propan-2-ylidenebicyclo[4.1.0]heptan-3-one has a molecular weight of 236.35 g/mol, XLogP of 3.10, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-hydroxybutyl)-1-methyl-4-propan-2-ylidenebicyclo[4.1.0]heptan-3-one is sourced from PubChem (CID 78178011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).