(E)-5,5-dihydroxy-2-methylhex-2-enoic acid

C7H12O4 — CID 88726203

IUPAC(E)-5,5-dihydroxy-2-methylhex-2-enoic acid
SMILESC/C(=C\CC(C)(O)O)C(=O)O
InChIInChI=1S/C7H12O4/c1-5(6(8)9)3-4-7(2,10)11/h3,10-11H,4H2,1-2H3,(H,8,9)/b5-3+
InChIKeyNKPZVYGVYIMWCG-HWKANZROSA-N
MW160.17 g/mol
LogP0.11
Rot. Bonds3

About (E)-5,5-dihydroxy-2-methylhex-2-enoic acid

(E)-5,5-dihydroxy-2-methylhex-2-enoic acid (PubChem CID 88726203) has the molecular formula C7H12O4 and a molecular weight of 160.17 g/mol. Its IUPAC name is (E)-5,5-dihydroxy-2-methylhex-2-enoic acid.

Molecular Properties

Compound Name(E)-5,5-dihydroxy-2-methylhex-2-enoic acid
PubChem CID88726203
Molecular FormulaC7H12O4
Molecular Weight160.17 g/mol
Exact Mass160.07
IUPAC Name(E)-5,5-dihydroxy-2-methylhex-2-enoic acid
SMILESC/C(=C\CC(C)(O)O)C(=O)O
InChIInChI=1S/C7H12O4/c1-5(6(8)9)3-4-7(2,10)11/h3,10-11H,4H2,1-2H3,(H,8,9)/b5-3+
InChIKeyNKPZVYGVYIMWCG-HWKANZROSA-N
XLogP0.11
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.17
LogP ≤ 50.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2,5-dimethyl-5-sulfohex-2-enoic acid
CID 173377204
2-methylbut-2-enoic acid;propane-1,2,2-triol
CID 174678464
6,6,7,7,8,8,9,9,10,11,11,11-dodecafluoro-5-hydroxy-2,5-dimethyl-10-(trifluoromethyl)undec-2-enoic acid
CID 151426100
5-hydroxy-2-methyl-5-phenoxyhex-2-enoic acid
CID 67440069
2,5-dimethyl-5-(2-methylprop-2-enoyloxy)hex-2-enoic acid
CID 175238200
(E)-5-chloro-5-hydroxy-2-methylhex-2-enoic acid;2,3-didecyltridec-2-enoic acid
CID 87590945
5,5,6,6,7,7-hexafluoro-2-methylhept-2-enoic acid
CID 57042454
4-fluoro-2-methylbut-2-enoic acid
CID 57003998
CID 158703292
CID 158703292
4,5-dihydroxy-2,4-dimethylpent-2-enoic acid
CID 54092775
(E)-2-methyl-4-(methylamino)but-2-enoic acid
CID 87093602
4,4-diamino-2-methylpent-2-enoic acid
CID 173162988

Frequently Asked Questions

What is the IUPAC name of (E)-5,5-dihydroxy-2-methylhex-2-enoic acid?
The IUPAC name of (E)-5,5-dihydroxy-2-methylhex-2-enoic acid (CID 88726203) is (E)-5,5-dihydroxy-2-methylhex-2-enoic acid.
What is the SMILES notation for (E)-5,5-dihydroxy-2-methylhex-2-enoic acid?
The canonical SMILES for (E)-5,5-dihydroxy-2-methylhex-2-enoic acid is C/C(=C\CC(C)(O)O)C(=O)O.
What is the InChIKey of (E)-5,5-dihydroxy-2-methylhex-2-enoic acid?
The InChIKey is NKPZVYGVYIMWCG-HWKANZROSA-N. The full InChI is InChI=1S/C7H12O4/c1-5(6(8)9)3-4-7(2,10)11/h3,10-11H,4H2,1-2H3,(H,8,9)/b5-3+.
What are the key properties of (E)-5,5-dihydroxy-2-methylhex-2-enoic acid?
(E)-5,5-dihydroxy-2-methylhex-2-enoic acid has a molecular weight of 160.17 g/mol, XLogP of 0.11, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5,5-dihydroxy-2-methylhex-2-enoic acid is sourced from PubChem (CID 88726203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).