2-heptylcyclopentan-1-one

C12H22O — CID 8710

IUPAC2-heptylcyclopentan-1-one
SMILESCCCCCCCC1CCCC1=O
InChIInChI=1S/C12H22O/c1-2-3-4-5-6-8-11-9-7-10-12(11)13/h11H,2-10H2,1H3
InChIKeyPJXHBTZLHITWFX-UHFFFAOYSA-N
MW182.31 g/mol
LogP3.72
Rot. Bonds6

About 2-heptylcyclopentan-1-one

2-heptylcyclopentan-1-one (PubChem CID 8710) has the molecular formula C12H22O and a molecular weight of 182.31 g/mol. Its IUPAC name is 2-heptylcyclopentan-1-one.

Molecular Properties

Compound Name2-heptylcyclopentan-1-one
PubChem CID8710
Molecular FormulaC12H22O
Molecular Weight182.31 g/mol
Exact Mass182.17
IUPAC Name2-heptylcyclopentan-1-one
SMILESCCCCCCCC1CCCC1=O
InChIInChI=1S/C12H22O/c1-2-3-4-5-6-8-11-9-7-10-12(11)13/h11H,2-10H2,1H3
InChIKeyPJXHBTZLHITWFX-UHFFFAOYSA-N
XLogP3.72
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.31
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-heptylcyclopentan-1-one?
The IUPAC name of 2-heptylcyclopentan-1-one (CID 8710) is 2-heptylcyclopentan-1-one.
What is the SMILES notation for 2-heptylcyclopentan-1-one?
The canonical SMILES for 2-heptylcyclopentan-1-one is CCCCCCCC1CCCC1=O.
What is the InChIKey of 2-heptylcyclopentan-1-one?
The InChIKey is PJXHBTZLHITWFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O/c1-2-3-4-5-6-8-11-9-7-10-12(11)13/h11H,2-10H2,1H3.
What are the key properties of 2-heptylcyclopentan-1-one?
2-heptylcyclopentan-1-one has a molecular weight of 182.31 g/mol, XLogP of 3.72, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-heptylcyclopentan-1-one is sourced from PubChem (CID 8710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).