3-[4-hydroxy-3,3-bis(hydroxymethyl)butoxy]-3-oxoprop-1-ene-1,1,2-tricarboxylic acid

C12H16O11 — CID 175013282

IUPAC3-[4-hydroxy-3,3-bis(hydroxymethyl)butoxy]-3-oxoprop-1-ene-1,1,2-tricarboxylic acid
SMILESO=C(O)C(C(=O)O)=C(C(=O)O)C(=O)OCCC(CO)(CO)CO
InChIInChI=1S/C12H16O11/c13-3-12(4-14,5-15)1-2-23-11(22)7(10(20)21)6(8(16)17)9(18)19/h13-15H,1-5H2,(H,16,17)(H,18,19)(H,20,21)
InChIKeyBQAVYGSRCHNFNO-UHFFFAOYSA-N
MW336.25 g/mol
LogP-2.57
Rot. Bonds10

About 3-[4-hydroxy-3,3-bis(hydroxymethyl)butoxy]-3-oxoprop-1-ene-1,1,2-tricarboxylic acid

3-[4-hydroxy-3,3-bis(hydroxymethyl)butoxy]-3-oxoprop-1-ene-1,1,2-tricarboxylic acid (PubChem CID 175013282) has the molecular formula C12H16O11 and a molecular weight of 336.25 g/mol. Its IUPAC name is 3-[4-hydroxy-3,3-bis(hydroxymethyl)butoxy]-3-oxoprop-1-ene-1,1,2-tricarboxylic acid.

Molecular Properties

Compound Name3-[4-hydroxy-3,3-bis(hydroxymethyl)butoxy]-3-oxoprop-1-ene-1,1,2-tricarboxylic acid
PubChem CID175013282
Molecular FormulaC12H16O11
Molecular Weight336.25 g/mol
Exact Mass336.07
IUPAC Name3-[4-hydroxy-3,3-bis(hydroxymethyl)butoxy]-3-oxoprop-1-ene-1,1,2-tricarboxylic acid
SMILESO=C(O)C(C(=O)O)=C(C(=O)O)C(=O)OCCC(CO)(CO)CO
InChIInChI=1S/C12H16O11/c13-3-12(4-14,5-15)1-2-23-11(22)7(10(20)21)6(8(16)17)9(18)19/h13-15H,1-5H2,(H,16,17)(H,18,19)(H,20,21)
InChIKeyBQAVYGSRCHNFNO-UHFFFAOYSA-N
XLogP-2.57
TPSA198.89 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.25
LogP ≤ 5-2.57
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze 3-[4-hydroxy-3,3-bis(hydroxymethyl)butoxy]-3-oxoprop-1-ene-1,1,2-tricarboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-hydroxy-3,3-bis(hydroxymethyl)butyl] 6-hydroxy-5,5-bis(hydroxymethyl)-2-methylidenehexanoate
CID 87586892
[4-hydroxy-3,3-bis(hydroxymethyl)butyl] 3-methylbut-2-enoate
CID 141002256
1-O-[4-hydroxy-3,3-bis(hydroxymethyl)butyl] 6-O-(2-hydroxyethyl) hexanedioate
CID 175035735
2-[2-(dihydroxymethoxy)ethyl]-2-(hydroxymethyl)propane-1,3-diol
CID 88669419
[4-hydroxy-3,3-bis(hydroxymethyl)butyl] decanoate
CID 87579643
[4-hydroxy-3,3-bis(hydroxymethyl)butyl] formate
CID 87346311
bis(3-hydroxy-3-methylbutyl) 2-propan-2-ylidenepropanedioate
CID 58322019
2-[2-(2-hydroxyethoxy)ethyl]-2-(hydroxymethyl)propane-1,3-diol
CID 87583491
benzene-1,2,4,5-tetracarboxylic acid;[4-hydroxy-3,3-bis(hydroxymethyl)butyl] octanoate
CID 174926190
carbamic acid;2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol
CID 174825225
2,2-bis(hydroxymethyl)propane-1,3-diol;2-sulfanylacetic acid
CID 87122527
1,9-dihydroxy-2,2,8,8-tetrakis(hydroxymethyl)nonan-5-one
CID 174894992

Frequently Asked Questions

What is the IUPAC name of 3-[4-hydroxy-3,3-bis(hydroxymethyl)butoxy]-3-oxoprop-1-ene-1,1,2-tricarboxylic acid?
The IUPAC name of 3-[4-hydroxy-3,3-bis(hydroxymethyl)butoxy]-3-oxoprop-1-ene-1,1,2-tricarboxylic acid (CID 175013282) is 3-[4-hydroxy-3,3-bis(hydroxymethyl)butoxy]-3-oxoprop-1-ene-1,1,2-tricarboxylic acid.
What is the SMILES notation for 3-[4-hydroxy-3,3-bis(hydroxymethyl)butoxy]-3-oxoprop-1-ene-1,1,2-tricarboxylic acid?
The canonical SMILES for 3-[4-hydroxy-3,3-bis(hydroxymethyl)butoxy]-3-oxoprop-1-ene-1,1,2-tricarboxylic acid is O=C(O)C(C(=O)O)=C(C(=O)O)C(=O)OCCC(CO)(CO)CO.
What is the InChIKey of 3-[4-hydroxy-3,3-bis(hydroxymethyl)butoxy]-3-oxoprop-1-ene-1,1,2-tricarboxylic acid?
The InChIKey is BQAVYGSRCHNFNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O11/c13-3-12(4-14,5-15)1-2-23-11(22)7(10(20)21)6(8(16)17)9(18)19/h13-15H,1-5H2,(H,16,17)(H,18,19)(H,20,21).
What are the key properties of 3-[4-hydroxy-3,3-bis(hydroxymethyl)butoxy]-3-oxoprop-1-ene-1,1,2-tricarboxylic acid?
3-[4-hydroxy-3,3-bis(hydroxymethyl)butoxy]-3-oxoprop-1-ene-1,1,2-tricarboxylic acid has a molecular weight of 336.25 g/mol, XLogP of -2.57, 10 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-hydroxy-3,3-bis(hydroxymethyl)butoxy]-3-oxoprop-1-ene-1,1,2-tricarboxylic acid is sourced from PubChem (CID 175013282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).