(3S)-3-hexylcyclohexan-1-one

C12H22O — CID 15091678

IUPAC(3S)-3-hexylcyclohexan-1-one
SMILESCCCCCC[C@H]1CCCC(=O)C1
InChIInChI=1S/C12H22O/c1-2-3-4-5-7-11-8-6-9-12(13)10-11/h11H,2-10H2,1H3/t11-/m0/s1
InChIKeyADCQSWBYEZGBTF-NSHDSACASA-N
MW182.31 g/mol
LogP3.72
Rot. Bonds5

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

(3S)-3-hexylcyclohexan-1-one (PubChem CID 15091678) has the molecular formula C12H22O and a molecular weight of 182.31 g/mol. Its IUPAC name is (3S)-3-hexylcyclohexan-1-one.

Molecular Properties

Compound Name(3S)-3-hexylcyclohexan-1-one
PubChem CID15091678
Molecular FormulaC12H22O
Molecular Weight182.31 g/mol
Exact Mass182.17
IUPAC Name(3S)-3-hexylcyclohexan-1-one
SMILESCCCCCC[C@H]1CCCC(=O)C1
InChIInChI=1S/C12H22O/c1-2-3-4-5-7-11-8-6-9-12(13)10-11/h11H,2-10H2,1H3/t11-/m0/s1
InChIKeyADCQSWBYEZGBTF-NSHDSACASA-N
XLogP3.72
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
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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Related Compounds

3-octylcyclohexan-1-one
CID 11830718
3-pentylcyclopentan-1-one
CID 11040911
6-decylcyclododecan-1-one
CID 21490531
3-(4-pentylcyclohexyl)cyclohexan-1-one
CID 23041049
3-[3-(propylamino)propyl]cyclohexan-1-one
CID 144644512
3-hept-6-enylcyclohexan-1-one
CID 107010436
hexadecan-2-one;3-undecylcyclopentan-1-one
CID 69382270
4-decylcyclohexan-1-one
CID 13479948
5-tridecylcyclohexane-1,3-dione
CID 71394051
4-pentadecyloxepan-2-one
CID 132822140
6-dodecyloxepan-2-one
CID 141057550
(3S)-3-(5-methylhexyl)cycloheptan-1-one
CID 59072771

Frequently Asked Questions

What is the IUPAC name of (3S)-3-hexylcyclohexan-1-one?
The IUPAC name of (3S)-3-hexylcyclohexan-1-one (CID 15091678) is (3S)-3-hexylcyclohexan-1-one.
What is the SMILES notation for (3S)-3-hexylcyclohexan-1-one?
The canonical SMILES for (3S)-3-hexylcyclohexan-1-one is CCCCCC[C@H]1CCCC(=O)C1.
What is the InChIKey of (3S)-3-hexylcyclohexan-1-one?
The InChIKey is ADCQSWBYEZGBTF-NSHDSACASA-N. The full InChI is InChI=1S/C12H22O/c1-2-3-4-5-7-11-8-6-9-12(13)10-11/h11H,2-10H2,1H3/t11-/m0/s1.
What are the key properties of (3S)-3-hexylcyclohexan-1-one?
(3S)-3-hexylcyclohexan-1-one has a molecular weight of 182.31 g/mol, XLogP of 3.72, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-hexylcyclohexan-1-one is sourced from PubChem (CID 15091678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).