3-hydroxyhex-2-enedioic acid

C6H8O5 — CID 167993214

IUPAC3-hydroxyhex-2-enedioic acid
SMILESO=C(O)C=C(O)CCC(=O)O
InChIInChI=1S/C6H8O5/c7-4(3-6(10)11)1-2-5(8)9/h3,7H,1-2H2,(H,8,9)(H,10,11)
InChIKeyFBZJRRPWOFZYPT-UHFFFAOYSA-N
MW160.12 g/mol
LogP0.38
Rot. Bonds4

About 3-hydroxyhex-2-enedioic acid

3-hydroxyhex-2-enedioic acid (PubChem CID 167993214) has the molecular formula C6H8O5 and a molecular weight of 160.12 g/mol. Its IUPAC name is 3-hydroxyhex-2-enedioic acid.

Molecular Properties

Compound Name3-hydroxyhex-2-enedioic acid
PubChem CID167993214
Molecular FormulaC6H8O5
Molecular Weight160.12 g/mol
Exact Mass160.04
IUPAC Name3-hydroxyhex-2-enedioic acid
SMILESO=C(O)C=C(O)CCC(=O)O
InChIInChI=1S/C6H8O5/c7-4(3-6(10)11)1-2-5(8)9/h3,7H,1-2H2,(H,8,9)(H,10,11)
InChIKeyFBZJRRPWOFZYPT-UHFFFAOYSA-N
XLogP0.38
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.12
LogP ≤ 50.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-hydroxyhex-2-enoic acid
CID 54724955
bis(butanedioic acid);silane
CID 173419629
butanedioic acid;hydrochloride
CID 87113713
trisodium;butanedioic acid
CID 175698490
bis(butanedioic acid);carbonic acid
CID 159577506
azane;butanedioic acid
CID 87070561
4-hydroxypent-4-enoic acid
CID 19591824
(Z)-3-hydroxypent-2-enoic acid
CID 54693198
acetic acid;butanedioic acid;(E)-but-2-enedioic acid
CID 158453165
barium(2+);butanedioic acid;(Z)-but-2-enedioic acid;hydride
CID 175564709
azane;butanedioic acid;dihydrate
CID 141112137
butanedioic acid;ethene
CID 87532899

Frequently Asked Questions

What is the IUPAC name of 3-hydroxyhex-2-enedioic acid?
The IUPAC name of 3-hydroxyhex-2-enedioic acid (CID 167993214) is 3-hydroxyhex-2-enedioic acid.
What is the SMILES notation for 3-hydroxyhex-2-enedioic acid?
The canonical SMILES for 3-hydroxyhex-2-enedioic acid is O=C(O)C=C(O)CCC(=O)O.
What is the InChIKey of 3-hydroxyhex-2-enedioic acid?
The InChIKey is FBZJRRPWOFZYPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O5/c7-4(3-6(10)11)1-2-5(8)9/h3,7H,1-2H2,(H,8,9)(H,10,11).
What are the key properties of 3-hydroxyhex-2-enedioic acid?
3-hydroxyhex-2-enedioic acid has a molecular weight of 160.12 g/mol, XLogP of 0.38, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxyhex-2-enedioic acid is sourced from PubChem (CID 167993214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).