2-[2-(3,7-dimethylocta-1,6-dien-3-yloxy)-2-oxoethyl]-2-hydroxybutanedioic acid

C16H24O7 — CID 54176851

IUPAC2-[2-(3,7-dimethylocta-1,6-dien-3-yloxy)-2-oxoethyl]-2-hydroxybutanedioic acid
SMILESC=CC(C)(CCC=C(C)C)OC(=O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C16H24O7/c1-5-15(4,8-6-7-11(2)3)23-13(19)10-16(22,14(20)21)9-12(17)18/h5,7,22H,1,6,8-10H2,2-4H3,(H,17,18)(H,20,21)
InChIKeyOYZQTPGGTUFMAS-UHFFFAOYSA-N
MW328.36 g/mol
LogP1.90
Rot. Bonds10

About 2-[2-(3,7-dimethylocta-1,6-dien-3-yloxy)-2-oxoethyl]-2-hydroxybutanedioic acid

2-[2-(3,7-dimethylocta-1,6-dien-3-yloxy)-2-oxoethyl]-2-hydroxybutanedioic acid (PubChem CID 54176851) has the molecular formula C16H24O7 and a molecular weight of 328.36 g/mol. Its IUPAC name is 2-[2-(3,7-dimethylocta-1,6-dien-3-yloxy)-2-oxoethyl]-2-hydroxybutanedioic acid.

Molecular Properties

Compound Name2-[2-(3,7-dimethylocta-1,6-dien-3-yloxy)-2-oxoethyl]-2-hydroxybutanedioic acid
PubChem CID54176851
Molecular FormulaC16H24O7
Molecular Weight328.36 g/mol
Exact Mass328.15
IUPAC Name2-[2-(3,7-dimethylocta-1,6-dien-3-yloxy)-2-oxoethyl]-2-hydroxybutanedioic acid
SMILESC=CC(C)(CCC=C(C)C)OC(=O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C16H24O7/c1-5-15(4,8-6-7-11(2)3)23-13(19)10-16(22,14(20)21)9-12(17)18/h5,7,22H,1,6,8-10H2,2-4H3,(H,17,18)(H,20,21)
InChIKeyOYZQTPGGTUFMAS-UHFFFAOYSA-N
XLogP1.90
TPSA121.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.36
LogP ≤ 51.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[2-(3,7-dimethylocta-1,6-dien-3-yloxy)-2-oxoethyl]-2-hydroxybutanedioic 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 2-[2-(3,7-dimethylocta-1,6-dien-3-yloxy)-2-oxoethyl]-2-hydroxybutanedioic acid?
The IUPAC name of 2-[2-(3,7-dimethylocta-1,6-dien-3-yloxy)-2-oxoethyl]-2-hydroxybutanedioic acid (CID 54176851) is 2-[2-(3,7-dimethylocta-1,6-dien-3-yloxy)-2-oxoethyl]-2-hydroxybutanedioic acid.
What is the SMILES notation for 2-[2-(3,7-dimethylocta-1,6-dien-3-yloxy)-2-oxoethyl]-2-hydroxybutanedioic acid?
The canonical SMILES for 2-[2-(3,7-dimethylocta-1,6-dien-3-yloxy)-2-oxoethyl]-2-hydroxybutanedioic acid is C=CC(C)(CCC=C(C)C)OC(=O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of 2-[2-(3,7-dimethylocta-1,6-dien-3-yloxy)-2-oxoethyl]-2-hydroxybutanedioic acid?
The InChIKey is OYZQTPGGTUFMAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O7/c1-5-15(4,8-6-7-11(2)3)23-13(19)10-16(22,14(20)21)9-12(17)18/h5,7,22H,1,6,8-10H2,2-4H3,(H,17,18)(H,20,21).
What are the key properties of 2-[2-(3,7-dimethylocta-1,6-dien-3-yloxy)-2-oxoethyl]-2-hydroxybutanedioic acid?
2-[2-(3,7-dimethylocta-1,6-dien-3-yloxy)-2-oxoethyl]-2-hydroxybutanedioic acid has a molecular weight of 328.36 g/mol, XLogP of 1.90, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,7-dimethylocta-1,6-dien-3-yloxy)-2-oxoethyl]-2-hydroxybutanedioic acid is sourced from PubChem (CID 54176851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).