6-hydroxy-6-[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]hexa-2,4-dienoic acid

C12H18O6 — CID 54426317

IUPAC6-hydroxy-6-[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]hexa-2,4-dienoic acid
SMILESCC1(C)OC(CO)C(C(O)C=CC=CC(=O)O)O1
InChIInChI=1S/C12H18O6/c1-12(2)17-9(7-13)11(18-12)8(14)5-3-4-6-10(15)16/h3-6,8-9,11,13-14H,7H2,1-2H3,(H,15,16)
InChIKeyWEICGPSONULCCF-UHFFFAOYSA-N
MW258.27 g/mol
LogP0.06
Rot. Bonds5

About 6-hydroxy-6-[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]hexa-2,4-dienoic acid

6-hydroxy-6-[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]hexa-2,4-dienoic acid (PubChem CID 54426317) has the molecular formula C12H18O6 and a molecular weight of 258.27 g/mol. Its IUPAC name is 6-hydroxy-6-[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]hexa-2,4-dienoic acid.

Molecular Properties

Compound Name6-hydroxy-6-[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]hexa-2,4-dienoic acid
PubChem CID54426317
Molecular FormulaC12H18O6
Molecular Weight258.27 g/mol
Exact Mass258.11
IUPAC Name6-hydroxy-6-[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]hexa-2,4-dienoic acid
SMILESCC1(C)OC(CO)C(C(O)C=CC=CC(=O)O)O1
InChIInChI=1S/C12H18O6/c1-12(2)17-9(7-13)11(18-12)8(14)5-3-4-6-10(15)16/h3-6,8-9,11,13-14H,7H2,1-2H3,(H,15,16)
InChIKeyWEICGPSONULCCF-UHFFFAOYSA-N
XLogP0.06
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.27
LogP ≤ 50.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-hydroxy-6-[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]hexa-2,4-dienoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-6-[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]hexa-2,4-dienoic acid?
The IUPAC name of 6-hydroxy-6-[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]hexa-2,4-dienoic acid (CID 54426317) is 6-hydroxy-6-[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]hexa-2,4-dienoic acid.
What is the SMILES notation for 6-hydroxy-6-[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]hexa-2,4-dienoic acid?
The canonical SMILES for 6-hydroxy-6-[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]hexa-2,4-dienoic acid is CC1(C)OC(CO)C(C(O)C=CC=CC(=O)O)O1.
What is the InChIKey of 6-hydroxy-6-[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]hexa-2,4-dienoic acid?
The InChIKey is WEICGPSONULCCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O6/c1-12(2)17-9(7-13)11(18-12)8(14)5-3-4-6-10(15)16/h3-6,8-9,11,13-14H,7H2,1-2H3,(H,15,16).
What are the key properties of 6-hydroxy-6-[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]hexa-2,4-dienoic acid?
6-hydroxy-6-[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]hexa-2,4-dienoic acid has a molecular weight of 258.27 g/mol, XLogP of 0.06, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-6-[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]hexa-2,4-dienoic acid is sourced from PubChem (CID 54426317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).