2-hydroxypropane-1,2,3-tricarboxylic acid;2-prop-2-enylpent-4-ene-1,2-diol

C14H22O9 — CID 87195399

IUPAC2-hydroxypropane-1,2,3-tricarboxylic acid;2-prop-2-enylpent-4-ene-1,2-diol
SMILESC=CCC(O)(CO)CC=C.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C8H14O2.C6H8O7/c1-3-5-8(10,7-9)6-4-2;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-4,9-10H,1-2,5-7H2;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyKGIRRSOTQZHYGF-UHFFFAOYSA-N
MW334.32 g/mol
LogP-0.39
Rot. Bonds10

About 2-hydroxypropane-1,2,3-tricarboxylic acid;2-prop-2-enylpent-4-ene-1,2-diol

2-hydroxypropane-1,2,3-tricarboxylic acid;2-prop-2-enylpent-4-ene-1,2-diol (PubChem CID 87195399) has the molecular formula C14H22O9 and a molecular weight of 334.32 g/mol. Its IUPAC name is 2-hydroxypropane-1,2,3-tricarboxylic acid;2-prop-2-enylpent-4-ene-1,2-diol.

Molecular Properties

Compound Name2-hydroxypropane-1,2,3-tricarboxylic acid;2-prop-2-enylpent-4-ene-1,2-diol
PubChem CID87195399
Molecular FormulaC14H22O9
Molecular Weight334.32 g/mol
Exact Mass334.13
IUPAC Name2-hydroxypropane-1,2,3-tricarboxylic acid;2-prop-2-enylpent-4-ene-1,2-diol
SMILESC=CCC(O)(CO)CC=C.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C8H14O2.C6H8O7/c1-3-5-8(10,7-9)6-4-2;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-4,9-10H,1-2,5-7H2;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyKGIRRSOTQZHYGF-UHFFFAOYSA-N
XLogP-0.39
TPSA172.59 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.32
LogP ≤ 5-0.39
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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-hydroxypropane-1,2,3-tricarboxylic acid;2-prop-2-enylpent-4-ene-1,2-diol?
The IUPAC name of 2-hydroxypropane-1,2,3-tricarboxylic acid;2-prop-2-enylpent-4-ene-1,2-diol (CID 87195399) is 2-hydroxypropane-1,2,3-tricarboxylic acid;2-prop-2-enylpent-4-ene-1,2-diol.
What is the SMILES notation for 2-hydroxypropane-1,2,3-tricarboxylic acid;2-prop-2-enylpent-4-ene-1,2-diol?
The canonical SMILES for 2-hydroxypropane-1,2,3-tricarboxylic acid;2-prop-2-enylpent-4-ene-1,2-diol is C=CCC(O)(CO)CC=C.O=C(O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of 2-hydroxypropane-1,2,3-tricarboxylic acid;2-prop-2-enylpent-4-ene-1,2-diol?
The InChIKey is KGIRRSOTQZHYGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O2.C6H8O7/c1-3-5-8(10,7-9)6-4-2;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-4,9-10H,1-2,5-7H2;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12).
What are the key properties of 2-hydroxypropane-1,2,3-tricarboxylic acid;2-prop-2-enylpent-4-ene-1,2-diol?
2-hydroxypropane-1,2,3-tricarboxylic acid;2-prop-2-enylpent-4-ene-1,2-diol has a molecular weight of 334.32 g/mol, XLogP of -0.39, 10 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxypropane-1,2,3-tricarboxylic acid;2-prop-2-enylpent-4-ene-1,2-diol is sourced from PubChem (CID 87195399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).