(2R)-2-[(1R)-1-hydroxybutyl]-2-methylcyclohexan-1-one

C11H20O2 — CID 13129590

IUPAC(2R)-2-[(1R)-1-hydroxybutyl]-2-methylcyclohexan-1-one
SMILESCCC[C@@H](O)[C@@]1(C)CCCCC1=O
InChIInChI=1S/C11H20O2/c1-3-6-9(12)11(2)8-5-4-7-10(11)13/h9,12H,3-8H2,1-2H3/t9-,11-/m1/s1
InChIKeyMCMFIVOXMNWKHZ-MWLCHTKSSA-N
MW184.28 g/mol
LogP2.30
Rot. Bonds3

About (2R)-2-[(1R)-1-hydroxybutyl]-2-methylcyclohexan-1-one

(2R)-2-[(1R)-1-hydroxybutyl]-2-methylcyclohexan-1-one (PubChem CID 13129590) has the molecular formula C11H20O2 and a molecular weight of 184.28 g/mol. Its IUPAC name is (2R)-2-[(1R)-1-hydroxybutyl]-2-methylcyclohexan-1-one.

Molecular Properties

Compound Name(2R)-2-[(1R)-1-hydroxybutyl]-2-methylcyclohexan-1-one
PubChem CID13129590
Molecular FormulaC11H20O2
Molecular Weight184.28 g/mol
Exact Mass184.15
IUPAC Name(2R)-2-[(1R)-1-hydroxybutyl]-2-methylcyclohexan-1-one
SMILESCCC[C@@H](O)[C@@]1(C)CCCCC1=O
InChIInChI=1S/C11H20O2/c1-3-6-9(12)11(2)8-5-4-7-10(11)13/h9,12H,3-8H2,1-2H3/t9-,11-/m1/s1
InChIKeyMCMFIVOXMNWKHZ-MWLCHTKSSA-N
XLogP2.30
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.28
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(1R)-1-hydroxybutyl]-2-methylcyclohexan-1-one?
The IUPAC name of (2R)-2-[(1R)-1-hydroxybutyl]-2-methylcyclohexan-1-one (CID 13129590) is (2R)-2-[(1R)-1-hydroxybutyl]-2-methylcyclohexan-1-one.
What is the SMILES notation for (2R)-2-[(1R)-1-hydroxybutyl]-2-methylcyclohexan-1-one?
The canonical SMILES for (2R)-2-[(1R)-1-hydroxybutyl]-2-methylcyclohexan-1-one is CCC[C@@H](O)[C@@]1(C)CCCCC1=O.
What is the InChIKey of (2R)-2-[(1R)-1-hydroxybutyl]-2-methylcyclohexan-1-one?
The InChIKey is MCMFIVOXMNWKHZ-MWLCHTKSSA-N. The full InChI is InChI=1S/C11H20O2/c1-3-6-9(12)11(2)8-5-4-7-10(11)13/h9,12H,3-8H2,1-2H3/t9-,11-/m1/s1.
What are the key properties of (2R)-2-[(1R)-1-hydroxybutyl]-2-methylcyclohexan-1-one?
(2R)-2-[(1R)-1-hydroxybutyl]-2-methylcyclohexan-1-one has a molecular weight of 184.28 g/mol, XLogP of 2.30, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(1R)-1-hydroxybutyl]-2-methylcyclohexan-1-one is sourced from PubChem (CID 13129590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).