4-hydroxy-3-methoxy-2-methylidenepentanoic acid

C7H12O4 — CID 88919690

IUPAC4-hydroxy-3-methoxy-2-methylidenepentanoic acid
SMILESC=C(C(=O)O)C(OC)C(C)O
InChIInChI=1S/C7H12O4/c1-4(7(9)10)6(11-3)5(2)8/h5-6,8H,1H2,2-3H3,(H,9,10)
InChIKeyBQGYGNVKEVNZND-UHFFFAOYSA-N
MW160.17 g/mol
LogP0.02
Rot. Bonds4

About 4-hydroxy-3-methoxy-2-methylidenepentanoic acid

4-hydroxy-3-methoxy-2-methylidenepentanoic acid (PubChem CID 88919690) has the molecular formula C7H12O4 and a molecular weight of 160.17 g/mol. Its IUPAC name is 4-hydroxy-3-methoxy-2-methylidenepentanoic acid.

Molecular Properties

Compound Name4-hydroxy-3-methoxy-2-methylidenepentanoic acid
PubChem CID88919690
Molecular FormulaC7H12O4
Molecular Weight160.17 g/mol
Exact Mass160.07
IUPAC Name4-hydroxy-3-methoxy-2-methylidenepentanoic acid
SMILESC=C(C(=O)O)C(OC)C(C)O
InChIInChI=1S/C7H12O4/c1-4(7(9)10)6(11-3)5(2)8/h5-6,8H,1H2,2-3H3,(H,9,10)
InChIKeyBQGYGNVKEVNZND-UHFFFAOYSA-N
XLogP0.02
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.17
LogP ≤ 50.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-hydroxy-2-methylidenebutanoic acid
CID 130723664
sodium 3-hydroxy-2-methoxybutanoate
CID 73426627
tetrakis(3-methoxybutan-2-ol);titanium
CID 87400575
3-hydroxy-2-methylidenebutanoic acid;phosphoric acid
CID 87204534
3-(1-methoxyprop-2-enoxy)-2-methylidenebutanoic acid
CID 101456713
2-methylidene-3-tris(trimethylsilyloxy)silylbutanoic acid
CID 87108441
3,5-dihydroxy-2-methylidenehexanoic acid
CID 57105026
cyclodecane;3-methyl-2-methylidenebutanoic acid
CID 67190499
2-methyl-3-methylidenebutanedioic acid;zirconium
CID 87439883
3-methyl-2-methylidene-4-oxopentanedioic acid
CID 87224765
(2S)-2-hydroxy-2,3-dimethyl-4-methylidenepentanedioic acid
CID 89306236
(3S)-3-methyl-2-methylidenepentanoic acid
CID 55303655

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-methoxy-2-methylidenepentanoic acid?
The IUPAC name of 4-hydroxy-3-methoxy-2-methylidenepentanoic acid (CID 88919690) is 4-hydroxy-3-methoxy-2-methylidenepentanoic acid.
What is the SMILES notation for 4-hydroxy-3-methoxy-2-methylidenepentanoic acid?
The canonical SMILES for 4-hydroxy-3-methoxy-2-methylidenepentanoic acid is C=C(C(=O)O)C(OC)C(C)O.
What is the InChIKey of 4-hydroxy-3-methoxy-2-methylidenepentanoic acid?
The InChIKey is BQGYGNVKEVNZND-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O4/c1-4(7(9)10)6(11-3)5(2)8/h5-6,8H,1H2,2-3H3,(H,9,10).
What are the key properties of 4-hydroxy-3-methoxy-2-methylidenepentanoic acid?
4-hydroxy-3-methoxy-2-methylidenepentanoic acid has a molecular weight of 160.17 g/mol, XLogP of 0.02, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-methoxy-2-methylidenepentanoic acid is sourced from PubChem (CID 88919690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).