(3S)-3-butyl-3-ethylcycloheptan-1-one

C13H24O — CID 102514499

IUPAC(3S)-3-butyl-3-ethylcycloheptan-1-one
SMILESCCCC[C@@]1(CC)CCCCC(=O)C1
InChIInChI=1S/C13H24O/c1-3-5-9-13(4-2)10-7-6-8-12(14)11-13/h3-11H2,1-2H3/t13-/m0/s1
InChIKeyFQDJDWQRDLYJRJ-ZDUSSCGKSA-N
MW196.33 g/mol
LogP4.11
Rot. Bonds4

About (3S)-3-butyl-3-ethylcycloheptan-1-one

(3S)-3-butyl-3-ethylcycloheptan-1-one (PubChem CID 102514499) has the molecular formula C13H24O and a molecular weight of 196.33 g/mol. Its IUPAC name is (3S)-3-butyl-3-ethylcycloheptan-1-one.

Molecular Properties

Compound Name(3S)-3-butyl-3-ethylcycloheptan-1-one
PubChem CID102514499
Molecular FormulaC13H24O
Molecular Weight196.33 g/mol
Exact Mass196.18
IUPAC Name(3S)-3-butyl-3-ethylcycloheptan-1-one
SMILESCCCC[C@@]1(CC)CCCCC(=O)C1
InChIInChI=1S/C13H24O/c1-3-5-9-13(4-2)10-7-6-8-12(14)11-13/h3-11H2,1-2H3/t13-/m0/s1
InChIKeyFQDJDWQRDLYJRJ-ZDUSSCGKSA-N
XLogP4.11
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
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

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Related Compounds

(3S)-3-ethyl-3-propylcyclohexan-1-one
CID 131089811
(3R)-3-ethyl-3-propylcyclohexan-1-one
CID 121217390
4,4-dipentylcycloheptan-1-one
CID 54342464
(3R)-3-ethyl-3-(2-methylpropyl)cyclohexan-1-one
CID 102408450
1-butyl-1-(1-butylcyclohexyl)cyclohexane
CID 173069670
1-butyl-1-(1-ethylcyclohexyl)cyclohexane
CID 173123724
3-butyl-3-hydroperoxycyclohexan-1-one
CID 11412795
(3S)-3-butyl-3-[(E)-prop-1-enyl]cyclohexan-1-one
CID 135060605
3,3-dimethylcycloheptan-1-one
CID 12702041
cyclopentanone;heptane
CID 20975482
(2S)-2-butyl-2-methylcyclohexan-1-one
CID 10080777
1,1-dihexadecylcyclopentane
CID 141255150

Frequently Asked Questions

What is the IUPAC name of (3S)-3-butyl-3-ethylcycloheptan-1-one?
The IUPAC name of (3S)-3-butyl-3-ethylcycloheptan-1-one (CID 102514499) is (3S)-3-butyl-3-ethylcycloheptan-1-one.
What is the SMILES notation for (3S)-3-butyl-3-ethylcycloheptan-1-one?
The canonical SMILES for (3S)-3-butyl-3-ethylcycloheptan-1-one is CCCC[C@@]1(CC)CCCCC(=O)C1.
What is the InChIKey of (3S)-3-butyl-3-ethylcycloheptan-1-one?
The InChIKey is FQDJDWQRDLYJRJ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H24O/c1-3-5-9-13(4-2)10-7-6-8-12(14)11-13/h3-11H2,1-2H3/t13-/m0/s1.
What are the key properties of (3S)-3-butyl-3-ethylcycloheptan-1-one?
(3S)-3-butyl-3-ethylcycloheptan-1-one has a molecular weight of 196.33 g/mol, XLogP of 4.11, 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-ethylcycloheptan-1-one is sourced from PubChem (CID 102514499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).