(4R)-3-[(1S)-1-hydroxybutyl]-2,4-dimethylcyclopent-2-en-1-one

C11H18O2 — CID 52953427

IUPAC(4R)-3-[(1S)-1-hydroxybutyl]-2,4-dimethylcyclopent-2-en-1-one
SMILESCCC[C@H](O)C1=C(C)C(=O)C[C@H]1C
InChIInChI=1S/C11H18O2/c1-4-5-9(12)11-7(2)6-10(13)8(11)3/h7,9,12H,4-6H2,1-3H3/t7-,9+/m1/s1
InChIKeyNMGKVGASSWZGPX-APPZFPTMSA-N
MW182.26 g/mol
LogP2.07
Rot. Bonds3

About (4R)-3-[(1S)-1-hydroxybutyl]-2,4-dimethylcyclopent-2-en-1-one

(4R)-3-[(1S)-1-hydroxybutyl]-2,4-dimethylcyclopent-2-en-1-one (PubChem CID 52953427) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is (4R)-3-[(1S)-1-hydroxybutyl]-2,4-dimethylcyclopent-2-en-1-one.

Molecular Properties

Compound Name(4R)-3-[(1S)-1-hydroxybutyl]-2,4-dimethylcyclopent-2-en-1-one
PubChem CID52953427
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Name(4R)-3-[(1S)-1-hydroxybutyl]-2,4-dimethylcyclopent-2-en-1-one
SMILESCCC[C@H](O)C1=C(C)C(=O)C[C@H]1C
InChIInChI=1S/C11H18O2/c1-4-5-9(12)11-7(2)6-10(13)8(11)3/h7,9,12H,4-6H2,1-3H3/t7-,9+/m1/s1
InChIKeyNMGKVGASSWZGPX-APPZFPTMSA-N
XLogP2.07
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.26
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4R)-3-[(1S)-1-hydroxybutyl]-2,4-dimethylcyclopent-2-en-1-one?
The IUPAC name of (4R)-3-[(1S)-1-hydroxybutyl]-2,4-dimethylcyclopent-2-en-1-one (CID 52953427) is (4R)-3-[(1S)-1-hydroxybutyl]-2,4-dimethylcyclopent-2-en-1-one.
What is the SMILES notation for (4R)-3-[(1S)-1-hydroxybutyl]-2,4-dimethylcyclopent-2-en-1-one?
The canonical SMILES for (4R)-3-[(1S)-1-hydroxybutyl]-2,4-dimethylcyclopent-2-en-1-one is CCC[C@H](O)C1=C(C)C(=O)C[C@H]1C.
What is the InChIKey of (4R)-3-[(1S)-1-hydroxybutyl]-2,4-dimethylcyclopent-2-en-1-one?
The InChIKey is NMGKVGASSWZGPX-APPZFPTMSA-N. The full InChI is InChI=1S/C11H18O2/c1-4-5-9(12)11-7(2)6-10(13)8(11)3/h7,9,12H,4-6H2,1-3H3/t7-,9+/m1/s1.
What are the key properties of (4R)-3-[(1S)-1-hydroxybutyl]-2,4-dimethylcyclopent-2-en-1-one?
(4R)-3-[(1S)-1-hydroxybutyl]-2,4-dimethylcyclopent-2-en-1-one has a molecular weight of 182.26 g/mol, XLogP of 2.07, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-3-[(1S)-1-hydroxybutyl]-2,4-dimethylcyclopent-2-en-1-one is sourced from PubChem (CID 52953427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).