(E)-4,6-dihydroxy-2-methylhex-2-enoic acid

C7H12O4 — CID 57430856

IUPAC(E)-4,6-dihydroxy-2-methylhex-2-enoic acid
SMILESC/C(=C\C(O)CCO)C(=O)O
InChIInChI=1S/C7H12O4/c1-5(7(10)11)4-6(9)2-3-8/h4,6,8-9H,2-3H2,1H3,(H,10,11)/b5-4+
InChIKeyZLBUGDMPACKGGY-SNAWJCMRSA-N
MW160.17 g/mol
LogP-0.24
Rot. Bonds4

About (E)-4,6-dihydroxy-2-methylhex-2-enoic acid

(E)-4,6-dihydroxy-2-methylhex-2-enoic acid (PubChem CID 57430856) has the molecular formula C7H12O4 and a molecular weight of 160.17 g/mol. Its IUPAC name is (E)-4,6-dihydroxy-2-methylhex-2-enoic acid.

Molecular Properties

Compound Name(E)-4,6-dihydroxy-2-methylhex-2-enoic acid
PubChem CID57430856
Molecular FormulaC7H12O4
Molecular Weight160.17 g/mol
Exact Mass160.07
IUPAC Name(E)-4,6-dihydroxy-2-methylhex-2-enoic acid
SMILESC/C(=C\C(O)CCO)C(=O)O
InChIInChI=1S/C7H12O4/c1-5(7(10)11)4-6(9)2-3-8/h4,6,8-9H,2-3H2,1H3,(H,10,11)/b5-4+
InChIKeyZLBUGDMPACKGGY-SNAWJCMRSA-N
XLogP-0.24
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.17
LogP ≤ 5-0.24
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

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
4-hydroxy-2-methylhex-2-enedioic acid
CID 154259109
pentanedioic acid;4,5,6-trihydroxy-2-methylhex-2-enoic acid
CID 88668148
5-hydroxy-2,4-dimethylhex-2-enoic acid
CID 54037890
5-hydroxy-3,8-dimethylnon-3-en-2-one
CID 91315796
4-(bromomethyl)-5-hydroxy-2-methylpent-2-enoic acid
CID 87558406
5-methylocta-4,6-diene-1,3-diol
CID 150016637
(E)-4,4-diamino-2-methylbut-2-enoic acid
CID 122514989
(2E,5E)-4-butyl-2,6-dimethylhepta-2,5-dienedioic acid
CID 87997943

Frequently Asked Questions

What is the IUPAC name of (E)-4,6-dihydroxy-2-methylhex-2-enoic acid?
The IUPAC name of (E)-4,6-dihydroxy-2-methylhex-2-enoic acid (CID 57430856) is (E)-4,6-dihydroxy-2-methylhex-2-enoic acid.
What is the SMILES notation for (E)-4,6-dihydroxy-2-methylhex-2-enoic acid?
The canonical SMILES for (E)-4,6-dihydroxy-2-methylhex-2-enoic acid is C/C(=C\C(O)CCO)C(=O)O.
What is the InChIKey of (E)-4,6-dihydroxy-2-methylhex-2-enoic acid?
The InChIKey is ZLBUGDMPACKGGY-SNAWJCMRSA-N. The full InChI is InChI=1S/C7H12O4/c1-5(7(10)11)4-6(9)2-3-8/h4,6,8-9H,2-3H2,1H3,(H,10,11)/b5-4+.
What are the key properties of (E)-4,6-dihydroxy-2-methylhex-2-enoic acid?
(E)-4,6-dihydroxy-2-methylhex-2-enoic acid has a molecular weight of 160.17 g/mol, XLogP of -0.24, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4,6-dihydroxy-2-methylhex-2-enoic acid is sourced from PubChem (CID 57430856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).