(2S)-2-[(E)-oct-2-enyl]cyclopentan-1-one

C13H22O — CID 76967590

IUPAC(2S)-2-[(E)-oct-2-enyl]cyclopentan-1-one
SMILESCCCCC/C=C/C[C@@H]1CCCC1=O
InChIInChI=1S/C13H22O/c1-2-3-4-5-6-7-9-12-10-8-11-13(12)14/h6-7,12H,2-5,8-11H2,1H3/b7-6+/t12-/m1/s1
InChIKeyQHEUOYOHVATZEB-NNNHXZLVSA-N
MW194.32 g/mol
LogP3.88
Rot. Bonds6

About (2S)-2-[(E)-oct-2-enyl]cyclopentan-1-one

(2S)-2-[(E)-oct-2-enyl]cyclopentan-1-one (PubChem CID 76967590) has the molecular formula C13H22O and a molecular weight of 194.32 g/mol. Its IUPAC name is (2S)-2-[(E)-oct-2-enyl]cyclopentan-1-one.

Molecular Properties

Compound Name(2S)-2-[(E)-oct-2-enyl]cyclopentan-1-one
PubChem CID76967590
Molecular FormulaC13H22O
Molecular Weight194.32 g/mol
Exact Mass194.17
IUPAC Name(2S)-2-[(E)-oct-2-enyl]cyclopentan-1-one
SMILESCCCCC/C=C/C[C@@H]1CCCC1=O
InChIInChI=1S/C13H22O/c1-2-3-4-5-6-7-9-12-10-8-11-13(12)14/h6-7,12H,2-5,8-11H2,1H3/b7-6+/t12-/m1/s1
InChIKeyQHEUOYOHVATZEB-NNNHXZLVSA-N
XLogP3.88
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.32
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(E)-non-2-ene;2-[(E)-oct-2-enyl]cyclopentan-1-one
CID 174922472
2-[(E)-4-(2-oxocyclopentyl)but-2-enyl]cyclopentan-1-one
CID 166722235
2-[(E)-but-2-enyl]cyclopentan-1-one
CID 14959733
2-decylcyclopentan-1-one
CID 12823821
2-[(E)-hept-2-enyl]-6-methylcyclohexan-1-one
CID 10867518
(2R)-2-pentylcyclohexan-1-one
CID 86310435
2-butylcyclopentan-1-one;methanamine
CID 174247706
2-but-2-enylcyclohexan-1-one
CID 54275877
2-butylcyclopentan-1-one;N,N-dimethylmethanamine
CID 145289923
3-docos-2-enyloxolane-2,5-dione
CID 88737726
2-[(2-oxocyclopentyl)methyl]decanal
CID 15889850
2-nonylcyclododecan-1-one
CID 14296722

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(E)-oct-2-enyl]cyclopentan-1-one?
The IUPAC name of (2S)-2-[(E)-oct-2-enyl]cyclopentan-1-one (CID 76967590) is (2S)-2-[(E)-oct-2-enyl]cyclopentan-1-one.
What is the SMILES notation for (2S)-2-[(E)-oct-2-enyl]cyclopentan-1-one?
The canonical SMILES for (2S)-2-[(E)-oct-2-enyl]cyclopentan-1-one is CCCCC/C=C/C[C@@H]1CCCC1=O.
What is the InChIKey of (2S)-2-[(E)-oct-2-enyl]cyclopentan-1-one?
The InChIKey is QHEUOYOHVATZEB-NNNHXZLVSA-N. The full InChI is InChI=1S/C13H22O/c1-2-3-4-5-6-7-9-12-10-8-11-13(12)14/h6-7,12H,2-5,8-11H2,1H3/b7-6+/t12-/m1/s1.
What are the key properties of (2S)-2-[(E)-oct-2-enyl]cyclopentan-1-one?
(2S)-2-[(E)-oct-2-enyl]cyclopentan-1-one has a molecular weight of 194.32 g/mol, XLogP of 3.88, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(E)-oct-2-enyl]cyclopentan-1-one is sourced from PubChem (CID 76967590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).