(2S)-2-(3-methylbutyl)cyclohexan-1-one

C11H20O — CID 101110174

IUPAC(2S)-2-(3-methylbutyl)cyclohexan-1-one
SMILESCC(C)CC[C@@H]1CCCCC1=O
InChIInChI=1S/C11H20O/c1-9(2)7-8-10-5-3-4-6-11(10)12/h9-10H,3-8H2,1-2H3/t10-/m0/s1
InChIKeyNUABBYCKUCDQBN-JTQLQIEISA-N
MW168.28 g/mol
LogP3.18
Rot. Bonds3

About (2S)-2-(3-methylbutyl)cyclohexan-1-one

(2S)-2-(3-methylbutyl)cyclohexan-1-one (PubChem CID 101110174) has the molecular formula C11H20O and a molecular weight of 168.28 g/mol. Its IUPAC name is (2S)-2-(3-methylbutyl)cyclohexan-1-one.

Molecular Properties

Compound Name(2S)-2-(3-methylbutyl)cyclohexan-1-one
PubChem CID101110174
Molecular FormulaC11H20O
Molecular Weight168.28 g/mol
Exact Mass168.15
IUPAC Name(2S)-2-(3-methylbutyl)cyclohexan-1-one
SMILESCC(C)CC[C@@H]1CCCCC1=O
InChIInChI=1S/C11H20O/c1-9(2)7-8-10-5-3-4-6-11(10)12/h9-10H,3-8H2,1-2H3/t10-/m0/s1
InChIKeyNUABBYCKUCDQBN-JTQLQIEISA-N
XLogP3.18
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.28
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-methylbutyl)cyclohexan-1-one?
The IUPAC name of (2S)-2-(3-methylbutyl)cyclohexan-1-one (CID 101110174) is (2S)-2-(3-methylbutyl)cyclohexan-1-one.
What is the SMILES notation for (2S)-2-(3-methylbutyl)cyclohexan-1-one?
The canonical SMILES for (2S)-2-(3-methylbutyl)cyclohexan-1-one is CC(C)CC[C@@H]1CCCCC1=O.
What is the InChIKey of (2S)-2-(3-methylbutyl)cyclohexan-1-one?
The InChIKey is NUABBYCKUCDQBN-JTQLQIEISA-N. The full InChI is InChI=1S/C11H20O/c1-9(2)7-8-10-5-3-4-6-11(10)12/h9-10H,3-8H2,1-2H3/t10-/m0/s1.
What are the key properties of (2S)-2-(3-methylbutyl)cyclohexan-1-one?
(2S)-2-(3-methylbutyl)cyclohexan-1-one has a molecular weight of 168.28 g/mol, XLogP of 3.18, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-methylbutyl)cyclohexan-1-one is sourced from PubChem (CID 101110174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).