4-hydroxy-2-methylhex-2-enedioic acid

C7H10O5 — CID 154259109

IUPAC4-hydroxy-2-methylhex-2-enedioic acid
SMILESCC(=CC(O)CC(=O)O)C(=O)O
InChIInChI=1S/C7H10O5/c1-4(7(11)12)2-5(8)3-6(9)10/h2,5,8H,3H2,1H3,(H,9,10)(H,11,12)
InChIKeyJDEQVFNNNQWQML-UHFFFAOYSA-N
MW174.15 g/mol
LogP-0.15
Rot. Bonds4

About 4-hydroxy-2-methylhex-2-enedioic acid

4-hydroxy-2-methylhex-2-enedioic acid (PubChem CID 154259109) has the molecular formula C7H10O5 and a molecular weight of 174.15 g/mol. Its IUPAC name is 4-hydroxy-2-methylhex-2-enedioic acid.

Molecular Properties

Compound Name4-hydroxy-2-methylhex-2-enedioic acid
PubChem CID154259109
Molecular FormulaC7H10O5
Molecular Weight174.15 g/mol
Exact Mass174.05
IUPAC Name4-hydroxy-2-methylhex-2-enedioic acid
SMILESCC(=CC(O)CC(=O)O)C(=O)O
InChIInChI=1S/C7H10O5/c1-4(7(11)12)2-5(8)3-6(9)10/h2,5,8H,3H2,1H3,(H,9,10)(H,11,12)
InChIKeyJDEQVFNNNQWQML-UHFFFAOYSA-N
XLogP-0.15
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.15
LogP ≤ 5-0.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-4,6-dihydroxy-2-methylhex-2-enoic acid
CID 57430856
4,6-dihydroxy-2-methylhex-2-enoic acid;2-methylprop-2-enoic acid
CID 173155941
4,17-dihydroxy-2-methylheptadec-2-enoic acid
CID 57306862
4,14-dihydroxy-2-methyltetradec-2-enoic acid
CID 155224874
4,12-dihydroxy-2-methyldodec-2-enoic acid
CID 90823727
(4E,8E)-3-hydroxy-5,9,13-trimethyltetradeca-4,8,12-trienoic acid
CID 19705901
pentanedioic acid;4,5,6-trihydroxy-2-methylhex-2-enoic acid
CID 88668148
(3R)-3-hydroxyhex-4-enoic acid
CID 54147030
5-hydroxy-2,4-dimethylhex-2-enoic acid
CID 54037890
(E)-4,4-diamino-2-methylbut-2-enoic acid
CID 122514989
(3S)-3-hydroxypent-4-enoic acid
CID 12740485
5-chloro-5-hydroxy-2-methylpent-2-enoic acid
CID 57143076

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2-methylhex-2-enedioic acid?
The IUPAC name of 4-hydroxy-2-methylhex-2-enedioic acid (CID 154259109) is 4-hydroxy-2-methylhex-2-enedioic acid.
What is the SMILES notation for 4-hydroxy-2-methylhex-2-enedioic acid?
The canonical SMILES for 4-hydroxy-2-methylhex-2-enedioic acid is CC(=CC(O)CC(=O)O)C(=O)O.
What is the InChIKey of 4-hydroxy-2-methylhex-2-enedioic acid?
The InChIKey is JDEQVFNNNQWQML-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O5/c1-4(7(11)12)2-5(8)3-6(9)10/h2,5,8H,3H2,1H3,(H,9,10)(H,11,12).
What are the key properties of 4-hydroxy-2-methylhex-2-enedioic acid?
4-hydroxy-2-methylhex-2-enedioic acid has a molecular weight of 174.15 g/mol, XLogP of -0.15, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2-methylhex-2-enedioic acid is sourced from PubChem (CID 154259109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).