(2S)-4-[(3S)-3-hydroxybutyl]-2-methyl-2H-furan-5-one

C9H14O3 — CID 139586154

IUPAC(2S)-4-[(3S)-3-hydroxybutyl]-2-methyl-2H-furan-5-one
SMILESC[C@H](O)CCC1=C[C@H](C)OC1=O
InChIInChI=1S/C9H14O3/c1-6(10)3-4-8-5-7(2)12-9(8)11/h5-7,10H,3-4H2,1-2H3/t6-,7-/m0/s1
InChIKeyMOBABDZHHJLIFI-BQBZGAKWSA-N
MW170.21 g/mol
LogP1.02
Rot. Bonds3

About (2S)-4-[(3S)-3-hydroxybutyl]-2-methyl-2H-furan-5-one

(2S)-4-[(3S)-3-hydroxybutyl]-2-methyl-2H-furan-5-one (PubChem CID 139586154) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is (2S)-4-[(3S)-3-hydroxybutyl]-2-methyl-2H-furan-5-one.

Molecular Properties

Compound Name(2S)-4-[(3S)-3-hydroxybutyl]-2-methyl-2H-furan-5-one
PubChem CID139586154
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name(2S)-4-[(3S)-3-hydroxybutyl]-2-methyl-2H-furan-5-one
SMILESC[C@H](O)CCC1=C[C@H](C)OC1=O
InChIInChI=1S/C9H14O3/c1-6(10)3-4-8-5-7(2)12-9(8)11/h5-7,10H,3-4H2,1-2H3/t6-,7-/m0/s1
InChIKeyMOBABDZHHJLIFI-BQBZGAKWSA-N
XLogP1.02
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-[(3S)-3-hydroxybutyl]-2-methyl-2H-furan-5-one?
The IUPAC name of (2S)-4-[(3S)-3-hydroxybutyl]-2-methyl-2H-furan-5-one (CID 139586154) is (2S)-4-[(3S)-3-hydroxybutyl]-2-methyl-2H-furan-5-one.
What is the SMILES notation for (2S)-4-[(3S)-3-hydroxybutyl]-2-methyl-2H-furan-5-one?
The canonical SMILES for (2S)-4-[(3S)-3-hydroxybutyl]-2-methyl-2H-furan-5-one is C[C@H](O)CCC1=C[C@H](C)OC1=O.
What is the InChIKey of (2S)-4-[(3S)-3-hydroxybutyl]-2-methyl-2H-furan-5-one?
The InChIKey is MOBABDZHHJLIFI-BQBZGAKWSA-N. The full InChI is InChI=1S/C9H14O3/c1-6(10)3-4-8-5-7(2)12-9(8)11/h5-7,10H,3-4H2,1-2H3/t6-,7-/m0/s1.
What are the key properties of (2S)-4-[(3S)-3-hydroxybutyl]-2-methyl-2H-furan-5-one?
(2S)-4-[(3S)-3-hydroxybutyl]-2-methyl-2H-furan-5-one has a molecular weight of 170.21 g/mol, XLogP of 1.02, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[(3S)-3-hydroxybutyl]-2-methyl-2H-furan-5-one is sourced from PubChem (CID 139586154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).