1-(2-methylidenecyclohexyl)heptan-3-one

C14H24O — CID 50922722

IUPAC1-(2-methylidenecyclohexyl)heptan-3-one
SMILESC=C1CCCCC1CCC(=O)CCCC
InChIInChI=1S/C14H24O/c1-3-4-9-14(15)11-10-13-8-6-5-7-12(13)2/h13H,2-11H2,1H3
InChIKeyAEENROUHXQUGSU-UHFFFAOYSA-N
MW208.34 g/mol
LogP4.27
Rot. Bonds6

About 1-(2-methylidenecyclohexyl)heptan-3-one

1-(2-methylidenecyclohexyl)heptan-3-one (PubChem CID 50922722) has the molecular formula C14H24O and a molecular weight of 208.34 g/mol. Its IUPAC name is 1-(2-methylidenecyclohexyl)heptan-3-one.

Molecular Properties

Compound Name1-(2-methylidenecyclohexyl)heptan-3-one
PubChem CID50922722
Molecular FormulaC14H24O
Molecular Weight208.34 g/mol
Exact Mass208.18
IUPAC Name1-(2-methylidenecyclohexyl)heptan-3-one
SMILESC=C1CCCCC1CCC(=O)CCCC
InChIInChI=1S/C14H24O/c1-3-4-9-14(15)11-10-13-8-6-5-7-12(13)2/h13H,2-11H2,1H3
InChIKeyAEENROUHXQUGSU-UHFFFAOYSA-N
XLogP4.27
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.34
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-(2-methylidenecyclohexyl)heptan-3-one?
The IUPAC name of 1-(2-methylidenecyclohexyl)heptan-3-one (CID 50922722) is 1-(2-methylidenecyclohexyl)heptan-3-one.
What is the SMILES notation for 1-(2-methylidenecyclohexyl)heptan-3-one?
The canonical SMILES for 1-(2-methylidenecyclohexyl)heptan-3-one is C=C1CCCCC1CCC(=O)CCCC.
What is the InChIKey of 1-(2-methylidenecyclohexyl)heptan-3-one?
The InChIKey is AEENROUHXQUGSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O/c1-3-4-9-14(15)11-10-13-8-6-5-7-12(13)2/h13H,2-11H2,1H3.
What are the key properties of 1-(2-methylidenecyclohexyl)heptan-3-one?
1-(2-methylidenecyclohexyl)heptan-3-one has a molecular weight of 208.34 g/mol, XLogP of 4.27, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylidenecyclohexyl)heptan-3-one is sourced from PubChem (CID 50922722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).