(3S)-3-octylcyclopentan-1-one

C13H24O — CID 12540968

IUPAC(3S)-3-octylcyclopentan-1-one
SMILESCCCCCCCC[C@H]1CCC(=O)C1
InChIInChI=1S/C13H24O/c1-2-3-4-5-6-7-8-12-9-10-13(14)11-12/h12H,2-11H2,1H3/t12-/m0/s1
InChIKeyIUBVFYLEOYGGRG-LBPRGKRZSA-N
MW196.33 g/mol
LogP4.11
Rot. Bonds7

About (3S)-3-octylcyclopentan-1-one

(3S)-3-octylcyclopentan-1-one (PubChem CID 12540968) has the molecular formula C13H24O and a molecular weight of 196.33 g/mol. Its IUPAC name is (3S)-3-octylcyclopentan-1-one.

Molecular Properties

Compound Name(3S)-3-octylcyclopentan-1-one
PubChem CID12540968
Molecular FormulaC13H24O
Molecular Weight196.33 g/mol
Exact Mass196.18
IUPAC Name(3S)-3-octylcyclopentan-1-one
SMILESCCCCCCCC[C@H]1CCC(=O)C1
InChIInChI=1S/C13H24O/c1-2-3-4-5-6-7-8-12-9-10-13(14)11-12/h12H,2-11H2,1H3/t12-/m0/s1
InChIKeyIUBVFYLEOYGGRG-LBPRGKRZSA-N
XLogP4.11
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.33
LogP ≤ 54.11
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 (3S)-3-octylcyclopentan-1-one?
The IUPAC name of (3S)-3-octylcyclopentan-1-one (CID 12540968) is (3S)-3-octylcyclopentan-1-one.
What is the SMILES notation for (3S)-3-octylcyclopentan-1-one?
The canonical SMILES for (3S)-3-octylcyclopentan-1-one is CCCCCCCC[C@H]1CCC(=O)C1.
What is the InChIKey of (3S)-3-octylcyclopentan-1-one?
The InChIKey is IUBVFYLEOYGGRG-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H24O/c1-2-3-4-5-6-7-8-12-9-10-13(14)11-12/h12H,2-11H2,1H3/t12-/m0/s1.
What are the key properties of (3S)-3-octylcyclopentan-1-one?
(3S)-3-octylcyclopentan-1-one has a molecular weight of 196.33 g/mol, XLogP of 4.11, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-octylcyclopentan-1-one is sourced from PubChem (CID 12540968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).