1-hydroxypropane-1,2,3-tricarboxylic acid;prop-1-ene-1,2,3-tricarboxylic acid

C12H14O13 — CID 89052137

IUPAC1-hydroxypropane-1,2,3-tricarboxylic acid;prop-1-ene-1,2,3-tricarboxylic acid
SMILESO=C(O)C=C(CC(=O)O)C(=O)O.O=C(O)CC(C(=O)O)C(O)C(=O)O
InChIInChI=1S/C6H8O7.C6H6O6/c7-3(8)1-2(5(10)11)4(9)6(12)13;7-4(8)1-3(6(11)12)2-5(9)10/h2,4,9H,1H2,(H,7,8)(H,10,11)(H,12,13);1H,2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyFTYLQXTTYIQFPH-UHFFFAOYSA-N
MW366.23 g/mol
LogP-1.84
Rot. Bonds9

About 1-hydroxypropane-1,2,3-tricarboxylic acid;prop-1-ene-1,2,3-tricarboxylic acid

1-hydroxypropane-1,2,3-tricarboxylic acid;prop-1-ene-1,2,3-tricarboxylic acid (PubChem CID 89052137) has the molecular formula C12H14O13 and a molecular weight of 366.23 g/mol. Its IUPAC name is 1-hydroxypropane-1,2,3-tricarboxylic acid;prop-1-ene-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Name1-hydroxypropane-1,2,3-tricarboxylic acid;prop-1-ene-1,2,3-tricarboxylic acid
PubChem CID89052137
Molecular FormulaC12H14O13
Molecular Weight366.23 g/mol
Exact Mass366.04
IUPAC Name1-hydroxypropane-1,2,3-tricarboxylic acid;prop-1-ene-1,2,3-tricarboxylic acid
SMILESO=C(O)C=C(CC(=O)O)C(=O)O.O=C(O)CC(C(=O)O)C(O)C(=O)O
InChIInChI=1S/C6H8O7.C6H6O6/c7-3(8)1-2(5(10)11)4(9)6(12)13;7-4(8)1-3(6(11)12)2-5(9)10/h2,4,9H,1H2,(H,7,8)(H,10,11)(H,12,13);1H,2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyFTYLQXTTYIQFPH-UHFFFAOYSA-N
XLogP-1.84
TPSA244.03 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.23
LogP ≤ 5-1.84
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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CID 129631420
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CID 129716480
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CID 129889002
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CID 162420426
1,2-Dihydroxycyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 17960150
1-(3,4-Dicarboxybut-2-enoyloxy)propane-1,2,3-tricarboxylic acid
CID 54043927
(Z)-2-hydroxypent-3-ene-1,2,3-tricarboxylic acid
CID 87148158
Cyclobutene-1-carboxylic acid;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 87502917
5-Ethoxy-2-hydroxy-5-oxopent-3-ene-1,2,3-tricarboxylic acid
CID 87853585
2-Hydroxypent-3-ene-1,2,3-tricarboxylic acid
CID 123458005
(2E)-3,7-dimethylocta-2,6-dien-1-ol;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 135312571
(2Z)-2-[10-hydroxy-3,6,9,12-tetraoxo-10-(2-oxoethyl)-1,2,7,8-tetraoxacyclododec-4-ylidene]acetic acid
CID 140274915

Frequently Asked Questions

What is the IUPAC name of 1-hydroxypropane-1,2,3-tricarboxylic acid;prop-1-ene-1,2,3-tricarboxylic acid?
The IUPAC name of 1-hydroxypropane-1,2,3-tricarboxylic acid;prop-1-ene-1,2,3-tricarboxylic acid (CID 89052137) is 1-hydroxypropane-1,2,3-tricarboxylic acid;prop-1-ene-1,2,3-tricarboxylic acid.
What is the SMILES notation for 1-hydroxypropane-1,2,3-tricarboxylic acid;prop-1-ene-1,2,3-tricarboxylic acid?
The canonical SMILES for 1-hydroxypropane-1,2,3-tricarboxylic acid;prop-1-ene-1,2,3-tricarboxylic acid is O=C(O)C=C(CC(=O)O)C(=O)O.O=C(O)CC(C(=O)O)C(O)C(=O)O.
What is the InChIKey of 1-hydroxypropane-1,2,3-tricarboxylic acid;prop-1-ene-1,2,3-tricarboxylic acid?
The InChIKey is FTYLQXTTYIQFPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O7.C6H6O6/c7-3(8)1-2(5(10)11)4(9)6(12)13;7-4(8)1-3(6(11)12)2-5(9)10/h2,4,9H,1H2,(H,7,8)(H,10,11)(H,12,13);1H,2H2,(H,7,8)(H,9,10)(H,11,12).
What are the key properties of 1-hydroxypropane-1,2,3-tricarboxylic acid;prop-1-ene-1,2,3-tricarboxylic acid?
1-hydroxypropane-1,2,3-tricarboxylic acid;prop-1-ene-1,2,3-tricarboxylic acid has a molecular weight of 366.23 g/mol, XLogP of -1.84, 9 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxypropane-1,2,3-tricarboxylic acid;prop-1-ene-1,2,3-tricarboxylic acid is sourced from PubChem (CID 89052137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).