2-(3,7-dimethylocta-2,6-dienyl)-2-hydroxybutanedioic acid

C14H22O5 — CID 90707419

IUPAC2-(3,7-dimethylocta-2,6-dienyl)-2-hydroxybutanedioic acid
SMILESCC(C)=CCCC(C)=CCC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C14H22O5/c1-10(2)5-4-6-11(3)7-8-14(19,13(17)18)9-12(15)16/h5,7,19H,4,6,8-9H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyUDKJIJPHOGZQNS-UHFFFAOYSA-N
MW270.32 g/mol
LogP2.36
Rot. Bonds8

About 2-(3,7-dimethylocta-2,6-dienyl)-2-hydroxybutanedioic acid

2-(3,7-dimethylocta-2,6-dienyl)-2-hydroxybutanedioic acid (PubChem CID 90707419) has the molecular formula C14H22O5 and a molecular weight of 270.32 g/mol. Its IUPAC name is 2-(3,7-dimethylocta-2,6-dienyl)-2-hydroxybutanedioic acid.

Molecular Properties

Compound Name2-(3,7-dimethylocta-2,6-dienyl)-2-hydroxybutanedioic acid
PubChem CID90707419
Molecular FormulaC14H22O5
Molecular Weight270.32 g/mol
Exact Mass270.15
IUPAC Name2-(3,7-dimethylocta-2,6-dienyl)-2-hydroxybutanedioic acid
SMILESCC(C)=CCCC(C)=CCC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C14H22O5/c1-10(2)5-4-6-11(3)7-8-14(19,13(17)18)9-12(15)16/h5,7,19H,4,6,8-9H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyUDKJIJPHOGZQNS-UHFFFAOYSA-N
XLogP2.36
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.32
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(3,7-dimethylocta-2,6-dienyl)-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

Related Compounds

Ethyl-2-methoxycarbonylmethyl-2-hydroxy-6-methyl-5-heptenoate
CID 20744960
2-Hydroxy-2-(1-hydroxyhex-3-enyl)butanedioic acid
CID 176472531
2-Carboxymethyl-2-hydroxy-6-methyl-5-heptenoic acid
CID 18515721
2-Hydroxy-2-(2-methoxy-2-oxoethyl)-5-methylhex-4-enoic acid
CID 20744924
2-Hydroxy-2-(2-methoxy-2-oxoethyl)-6-methylhept-5-enoic acid
CID 22607871
2-[2-(2,2-Dimethylpropoxy)-2-oxoethyl]-2-hydroxy-6-methylhept-5-enoic acid
CID 22607873
(3R)-3-acetyl-3-hydroxy-6-methylhept-5-enoic acid
CID 58196025
1-O-tert-butyl 4-O-methyl 2-hydroxy-2-(4-methylpent-3-enyl)butanedioate
CID 86761223
2-Hydroxy-2-prop-2-enylbutanedioic acid
CID 87175135
(2R)-2-acetyloxy-2-(2-methoxy-2-oxoethyl)-5-methylhex-4-enoic acid
CID 87246882
2-Acetyloxy-2-(2-methoxy-2-oxoethyl)-5-methylhex-4-enoic acid
CID 87246883
3-Ethyl-2-hydroxy-2-(2-methoxy-2-oxoethyl)-6-methylhept-5-enoic acid
CID 87285121

Frequently Asked Questions

What is the IUPAC name of 2-(3,7-dimethylocta-2,6-dienyl)-2-hydroxybutanedioic acid?
The IUPAC name of 2-(3,7-dimethylocta-2,6-dienyl)-2-hydroxybutanedioic acid (CID 90707419) is 2-(3,7-dimethylocta-2,6-dienyl)-2-hydroxybutanedioic acid.
What is the SMILES notation for 2-(3,7-dimethylocta-2,6-dienyl)-2-hydroxybutanedioic acid?
The canonical SMILES for 2-(3,7-dimethylocta-2,6-dienyl)-2-hydroxybutanedioic acid is CC(C)=CCCC(C)=CCC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of 2-(3,7-dimethylocta-2,6-dienyl)-2-hydroxybutanedioic acid?
The InChIKey is UDKJIJPHOGZQNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O5/c1-10(2)5-4-6-11(3)7-8-14(19,13(17)18)9-12(15)16/h5,7,19H,4,6,8-9H2,1-3H3,(H,15,16)(H,17,18).
What are the key properties of 2-(3,7-dimethylocta-2,6-dienyl)-2-hydroxybutanedioic acid?
2-(3,7-dimethylocta-2,6-dienyl)-2-hydroxybutanedioic acid has a molecular weight of 270.32 g/mol, XLogP of 2.36, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,7-dimethylocta-2,6-dienyl)-2-hydroxybutanedioic acid is sourced from PubChem (CID 90707419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).