2-hydroxypropane-1,2,3-tricarboxylic acid;non-3-en-2-one

C15H24O8 — CID 160571705

IUPAC2-hydroxypropane-1,2,3-tricarboxylic acid;non-3-en-2-one
SMILESCCCCCC=CC(C)=O.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C9H16O.C6H8O7/c1-3-4-5-6-7-8-9(2)10;7-3(8)1-6(13,5(11)12)2-4(9)10/h7-8H,3-6H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyRAQCDGYYLTZGFJ-UHFFFAOYSA-N
MW332.35 g/mol
LogP1.46
Rot. Bonds10

About 2-hydroxypropane-1,2,3-tricarboxylic acid;non-3-en-2-one

2-hydroxypropane-1,2,3-tricarboxylic acid;non-3-en-2-one (PubChem CID 160571705) has the molecular formula C15H24O8 and a molecular weight of 332.35 g/mol. Its IUPAC name is 2-hydroxypropane-1,2,3-tricarboxylic acid;non-3-en-2-one.

Molecular Properties

Compound Name2-hydroxypropane-1,2,3-tricarboxylic acid;non-3-en-2-one
PubChem CID160571705
Molecular FormulaC15H24O8
Molecular Weight332.35 g/mol
Exact Mass332.15
IUPAC Name2-hydroxypropane-1,2,3-tricarboxylic acid;non-3-en-2-one
SMILESCCCCCC=CC(C)=O.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C9H16O.C6H8O7/c1-3-4-5-6-7-8-9(2)10;7-3(8)1-6(13,5(11)12)2-4(9)10/h7-8H,3-6H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyRAQCDGYYLTZGFJ-UHFFFAOYSA-N
XLogP1.46
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.35
LogP ≤ 51.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Cyclohexa-2,5-diene-1,4-dione;2-hydroxy-2-(2-methoxy-2-oxoethyl)butanedioic acid;2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one
CID 67083781
2-Hydroxy-2-(2-methoxy-2-oxoethyl)butanedioic acid;2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one
CID 68856842
2-Hydroxycyclohexa-2,5-diene-1,4-dione;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 70394725
Hepta-1,6-diene-4,4-diol;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 87174997
(Z)-hex-3-en-1-ol;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 90003460
2-hydroxy-2-(2-methoxy-2-oxoethyl)butanedioic acid;(5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one
CID 90427889
2-Hydroxybutane-1,2,3-tricarboxylic acid;2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one
CID 90427890
3,7-Dimethylocta-1,6-dien-3-ol;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 130303359
(5E)-2-hydroxy-6,10-dimethyl-4-oxoundeca-5,9-diene-1,2,3-tricarboxylic acid
CID 142655215
(2R,3R)-2,3-di(but-2-enoyl)-2,3-dihydroxybutanedioic acid
CID 154210618
2-hydroxypropane-1,2,3-tricarboxylic acid;(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoic acid
CID 158392805
Cyclohexene;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 158776946

Frequently Asked Questions

What is the IUPAC name of 2-hydroxypropane-1,2,3-tricarboxylic acid;non-3-en-2-one?
The IUPAC name of 2-hydroxypropane-1,2,3-tricarboxylic acid;non-3-en-2-one (CID 160571705) is 2-hydroxypropane-1,2,3-tricarboxylic acid;non-3-en-2-one.
What is the SMILES notation for 2-hydroxypropane-1,2,3-tricarboxylic acid;non-3-en-2-one?
The canonical SMILES for 2-hydroxypropane-1,2,3-tricarboxylic acid;non-3-en-2-one is CCCCCC=CC(C)=O.O=C(O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of 2-hydroxypropane-1,2,3-tricarboxylic acid;non-3-en-2-one?
The InChIKey is RAQCDGYYLTZGFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O.C6H8O7/c1-3-4-5-6-7-8-9(2)10;7-3(8)1-6(13,5(11)12)2-4(9)10/h7-8H,3-6H2,1-2H3;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;non-3-en-2-one?
2-hydroxypropane-1,2,3-tricarboxylic acid;non-3-en-2-one has a molecular weight of 332.35 g/mol, XLogP of 1.46, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxypropane-1,2,3-tricarboxylic acid;non-3-en-2-one is sourced from PubChem (CID 160571705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).