2-hydroxybutanedioic acid;prop-2-en-1-ol

C7H12O6 — CID 90283079

IUPAC2-hydroxybutanedioic acid;prop-2-en-1-ol
SMILESC=CCO.O=C(O)CC(O)C(=O)O
InChIInChI=1S/C4H6O5.C3H6O/c5-2(4(8)9)1-3(6)7;1-2-3-4/h2,5H,1H2,(H,6,7)(H,8,9);2,4H,1,3H2
InChIKeyHMCPFTFPVBDLSU-UHFFFAOYSA-N
MW192.17 g/mol
LogP-0.93
Rot. Bonds4

About 2-hydroxybutanedioic acid;prop-2-en-1-ol

2-hydroxybutanedioic acid;prop-2-en-1-ol (PubChem CID 90283079) has the molecular formula C7H12O6 and a molecular weight of 192.17 g/mol. Its IUPAC name is 2-hydroxybutanedioic acid;prop-2-en-1-ol.

Molecular Properties

Compound Name2-hydroxybutanedioic acid;prop-2-en-1-ol
PubChem CID90283079
Molecular FormulaC7H12O6
Molecular Weight192.17 g/mol
Exact Mass192.06
IUPAC Name2-hydroxybutanedioic acid;prop-2-en-1-ol
SMILESC=CCO.O=C(O)CC(O)C(=O)O
InChIInChI=1S/C4H6O5.C3H6O/c5-2(4(8)9)1-3(6)7;1-2-3-4/h2,5H,1H2,(H,6,7)(H,8,9);2,4H,1,3H2
InChIKeyHMCPFTFPVBDLSU-UHFFFAOYSA-N
XLogP-0.93
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.17
LogP ≤ 5-0.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxybutanedioic acid;prop-2-en-1-ol?
The IUPAC name of 2-hydroxybutanedioic acid;prop-2-en-1-ol (CID 90283079) is 2-hydroxybutanedioic acid;prop-2-en-1-ol.
What is the SMILES notation for 2-hydroxybutanedioic acid;prop-2-en-1-ol?
The canonical SMILES for 2-hydroxybutanedioic acid;prop-2-en-1-ol is C=CCO.O=C(O)CC(O)C(=O)O.
What is the InChIKey of 2-hydroxybutanedioic acid;prop-2-en-1-ol?
The InChIKey is HMCPFTFPVBDLSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6O5.C3H6O/c5-2(4(8)9)1-3(6)7;1-2-3-4/h2,5H,1H2,(H,6,7)(H,8,9);2,4H,1,3H2.
What are the key properties of 2-hydroxybutanedioic acid;prop-2-en-1-ol?
2-hydroxybutanedioic acid;prop-2-en-1-ol has a molecular weight of 192.17 g/mol, XLogP of -0.93, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxybutanedioic acid;prop-2-en-1-ol is sourced from PubChem (CID 90283079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).