(3S)-3-butyl-3-[(E)-prop-1-enyl]cyclohexan-1-one

C13H22O — CID 135060605

IUPAC(3S)-3-butyl-3-[(E)-prop-1-enyl]cyclohexan-1-one
SMILESC/C=C/[C@@]1(CCCC)CCCC(=O)C1
InChIInChI=1S/C13H22O/c1-3-5-9-13(8-4-2)10-6-7-12(14)11-13/h4,8H,3,5-7,9-11H2,1-2H3/b8-4+/t13-/m1/s1
InChIKeyNKQMWQGDKILXMG-FLUIGGAXSA-N
MW194.32 g/mol
LogP3.88
Rot. Bonds4

About (3S)-3-butyl-3-[(E)-prop-1-enyl]cyclohexan-1-one

(3S)-3-butyl-3-[(E)-prop-1-enyl]cyclohexan-1-one (PubChem CID 135060605) has the molecular formula C13H22O and a molecular weight of 194.32 g/mol. Its IUPAC name is (3S)-3-butyl-3-[(E)-prop-1-enyl]cyclohexan-1-one.

Molecular Properties

Compound Name(3S)-3-butyl-3-[(E)-prop-1-enyl]cyclohexan-1-one
PubChem CID135060605
Molecular FormulaC13H22O
Molecular Weight194.32 g/mol
Exact Mass194.17
IUPAC Name(3S)-3-butyl-3-[(E)-prop-1-enyl]cyclohexan-1-one
SMILESC/C=C/[C@@]1(CCCC)CCCC(=O)C1
InChIInChI=1S/C13H22O/c1-3-5-9-13(8-4-2)10-6-7-12(14)11-13/h4,8H,3,5-7,9-11H2,1-2H3/b8-4+/t13-/m1/s1
InChIKeyNKQMWQGDKILXMG-FLUIGGAXSA-N
XLogP3.88
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(3R)-3-methyl-3-propylcyclohexan-1-one
CID 131183126
3-butyl-3-hydroperoxycyclohexan-1-one
CID 11412795
(3S)-3-butyl-3-ethylcycloheptan-1-one
CID 102514499
(3S)-3-ethyl-3-propylcyclohexan-1-one
CID 131089811
(3R)-3-ethyl-3-propylcyclohexan-1-one
CID 121217390
3-hexyl-3-hydroperoxycyclohexan-1-one
CID 100966066
4,4-dipentylcycloheptan-1-one
CID 54342464
(3R)-3-but-3-enyl-3-hex-1-ynylcyclohexan-1-one
CID 134944405
1-butyl-1-ethenylcyclohexane
CID 158478687
(3S)-3-methyl-3-propylcyclopentan-1-one
CID 171036794
cyclopentanone;heptane
CID 20975482
6,6-dibutyloxan-2-one
CID 10822452

Frequently Asked Questions

What is the IUPAC name of (3S)-3-butyl-3-[(E)-prop-1-enyl]cyclohexan-1-one?
The IUPAC name of (3S)-3-butyl-3-[(E)-prop-1-enyl]cyclohexan-1-one (CID 135060605) is (3S)-3-butyl-3-[(E)-prop-1-enyl]cyclohexan-1-one.
What is the SMILES notation for (3S)-3-butyl-3-[(E)-prop-1-enyl]cyclohexan-1-one?
The canonical SMILES for (3S)-3-butyl-3-[(E)-prop-1-enyl]cyclohexan-1-one is C/C=C/[C@@]1(CCCC)CCCC(=O)C1.
What is the InChIKey of (3S)-3-butyl-3-[(E)-prop-1-enyl]cyclohexan-1-one?
The InChIKey is NKQMWQGDKILXMG-FLUIGGAXSA-N. The full InChI is InChI=1S/C13H22O/c1-3-5-9-13(8-4-2)10-6-7-12(14)11-13/h4,8H,3,5-7,9-11H2,1-2H3/b8-4+/t13-/m1/s1.
What are the key properties of (3S)-3-butyl-3-[(E)-prop-1-enyl]cyclohexan-1-one?
(3S)-3-butyl-3-[(E)-prop-1-enyl]cyclohexan-1-one has a molecular weight of 194.32 g/mol, XLogP of 3.88, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-butyl-3-[(E)-prop-1-enyl]cyclohexan-1-one is sourced from PubChem (CID 135060605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).