(3S)-3-hydroxy-2-methylidenebutanoic acid

C5H8O3 — CID 130723664

IUPAC(3S)-3-hydroxy-2-methylidenebutanoic acid
SMILESC=C(C(=O)O)[C@H](C)O
InChIInChI=1S/C5H8O3/c1-3(4(2)6)5(7)8/h4,6H,1H2,2H3,(H,7,8)/t4-/m0/s1
InChIKeyDDQIGAOHYCZMEQ-BYPYZUCNSA-N
MW116.12 g/mol
LogP0.01
Rot. Bonds2

About (3S)-3-hydroxy-2-methylidenebutanoic acid

(3S)-3-hydroxy-2-methylidenebutanoic acid (PubChem CID 130723664) has the molecular formula C5H8O3 and a molecular weight of 116.12 g/mol. Its IUPAC name is (3S)-3-hydroxy-2-methylidenebutanoic acid.

Molecular Properties

Compound Name(3S)-3-hydroxy-2-methylidenebutanoic acid
PubChem CID130723664
Molecular FormulaC5H8O3
Molecular Weight116.12 g/mol
Exact Mass116.05
IUPAC Name(3S)-3-hydroxy-2-methylidenebutanoic acid
SMILESC=C(C(=O)O)[C@H](C)O
InChIInChI=1S/C5H8O3/c1-3(4(2)6)5(7)8/h4,6H,1H2,2H3,(H,7,8)/t4-/m0/s1
InChIKeyDDQIGAOHYCZMEQ-BYPYZUCNSA-N
XLogP0.01
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500116.12
LogP ≤ 50.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-hydroxy-2-methylidenebutanoic acid;phosphoric acid
CID 87204534
3-methyl-2-methylidene-4-oxopentanedioic acid
CID 87224765
bis(2-hydroxypropanoic acid);titanium
CID 173417954
3,5-dihydroxy-2-methylidenehexanoic acid
CID 57105026
2-methyl-3-methylidenebutanedioic acid;zirconium
CID 87439883
cyclodecane;3-methyl-2-methylidenebutanoic acid
CID 67190499
3-hydroxy-2-methylidenebutanoic acid;(E)-2-methylnon-2-enoic acid
CID 88709880
CID 158639936
CID 158639936
(Z)-2,3-bis(1-hydroxyethyl)but-2-enedioic acid
CID 23312433
4-hydroxy-3-methoxy-2-methylidenepentanoic acid
CID 88919690
(3S)-3-methyl-2-methylidenepentanoic acid
CID 55303655
3-hydroxy-2-methylidenepentanoic acid
CID 15082519

Frequently Asked Questions

What is the IUPAC name of (3S)-3-hydroxy-2-methylidenebutanoic acid?
The IUPAC name of (3S)-3-hydroxy-2-methylidenebutanoic acid (CID 130723664) is (3S)-3-hydroxy-2-methylidenebutanoic acid.
What is the SMILES notation for (3S)-3-hydroxy-2-methylidenebutanoic acid?
The canonical SMILES for (3S)-3-hydroxy-2-methylidenebutanoic acid is C=C(C(=O)O)[C@H](C)O.
What is the InChIKey of (3S)-3-hydroxy-2-methylidenebutanoic acid?
The InChIKey is DDQIGAOHYCZMEQ-BYPYZUCNSA-N. The full InChI is InChI=1S/C5H8O3/c1-3(4(2)6)5(7)8/h4,6H,1H2,2H3,(H,7,8)/t4-/m0/s1.
What are the key properties of (3S)-3-hydroxy-2-methylidenebutanoic acid?
(3S)-3-hydroxy-2-methylidenebutanoic acid has a molecular weight of 116.12 g/mol, XLogP of 0.01, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-hydroxy-2-methylidenebutanoic acid is sourced from PubChem (CID 130723664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).