(3S)-1,3-dihydroxybutan-2-one

C4H8O3 — CID 11007836

IUPAC(3S)-1,3-dihydroxybutan-2-one
SMILESC[C@H](O)C(=O)CO
InChIInChI=1S/C4H8O3/c1-3(6)4(7)2-5/h3,5-6H,2H2,1H3/t3-/m0/s1
InChIKeyKXZUWTXQPYQEFV-VKHMYHEASA-N
MW104.11 g/mol
LogP-1.07
Rot. Bonds2

About (3S)-1,3-dihydroxybutan-2-one

(3S)-1,3-dihydroxybutan-2-one (PubChem CID 11007836) has the molecular formula C4H8O3 and a molecular weight of 104.11 g/mol. Its IUPAC name is (3S)-1,3-dihydroxybutan-2-one.

Molecular Properties

Compound Name(3S)-1,3-dihydroxybutan-2-one
PubChem CID11007836
Molecular FormulaC4H8O3
Molecular Weight104.11 g/mol
Exact Mass104.05
IUPAC Name(3S)-1,3-dihydroxybutan-2-one
SMILESC[C@H](O)C(=O)CO
InChIInChI=1S/C4H8O3/c1-3(6)4(7)2-5/h3,5-6H,2H2,1H3/t3-/m0/s1
InChIKeyKXZUWTXQPYQEFV-VKHMYHEASA-N
XLogP-1.07
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500104.11
LogP ≤ 5-1.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-1,3-dihydroxybutan-2-one?
The IUPAC name of (3S)-1,3-dihydroxybutan-2-one (CID 11007836) is (3S)-1,3-dihydroxybutan-2-one.
What is the SMILES notation for (3S)-1,3-dihydroxybutan-2-one?
The canonical SMILES for (3S)-1,3-dihydroxybutan-2-one is C[C@H](O)C(=O)CO.
What is the InChIKey of (3S)-1,3-dihydroxybutan-2-one?
The InChIKey is KXZUWTXQPYQEFV-VKHMYHEASA-N. The full InChI is InChI=1S/C4H8O3/c1-3(6)4(7)2-5/h3,5-6H,2H2,1H3/t3-/m0/s1.
What are the key properties of (3S)-1,3-dihydroxybutan-2-one?
(3S)-1,3-dihydroxybutan-2-one has a molecular weight of 104.11 g/mol, XLogP of -1.07, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1,3-dihydroxybutan-2-one is sourced from PubChem (CID 11007836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).