2-hydroxy-2-[2-(7-methyloctoxy)-2-oxoethyl]butanedioic acid

C15H26O7 — CID 91461249

IUPAC2-hydroxy-2-[2-(7-methyloctoxy)-2-oxoethyl]butanedioic acid
SMILESCC(C)CCCCCCOC(=O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C15H26O7/c1-11(2)7-5-3-4-6-8-22-13(18)10-15(21,14(19)20)9-12(16)17/h11,21H,3-10H2,1-2H3,(H,16,17)(H,19,20)
InChIKeyVYUSVSUCHUKMBN-UHFFFAOYSA-N
MW318.37 g/mol
LogP1.82
Rot. Bonds12

About 2-hydroxy-2-[2-(7-methyloctoxy)-2-oxoethyl]butanedioic acid

2-hydroxy-2-[2-(7-methyloctoxy)-2-oxoethyl]butanedioic acid (PubChem CID 91461249) has the molecular formula C15H26O7 and a molecular weight of 318.37 g/mol. Its IUPAC name is 2-hydroxy-2-[2-(7-methyloctoxy)-2-oxoethyl]butanedioic acid.

Molecular Properties

Compound Name2-hydroxy-2-[2-(7-methyloctoxy)-2-oxoethyl]butanedioic acid
PubChem CID91461249
Molecular FormulaC15H26O7
Molecular Weight318.37 g/mol
Exact Mass318.17
IUPAC Name2-hydroxy-2-[2-(7-methyloctoxy)-2-oxoethyl]butanedioic acid
SMILESCC(C)CCCCCCOC(=O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C15H26O7/c1-11(2)7-5-3-4-6-8-22-13(18)10-15(21,14(19)20)9-12(16)17/h11,21H,3-10H2,1-2H3,(H,16,17)(H,19,20)
InChIKeyVYUSVSUCHUKMBN-UHFFFAOYSA-N
XLogP1.82
TPSA121.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 51.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-hydroxy-2-[2-(7-methyloctoxy)-2-oxoethyl]butanedioic 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

2-hydroxy-4-(8-methylnonoxy)-2-[2-(8-methylnonoxy)-2-oxoethyl]-4-oxobutanoic acid
CID 14228650
2-[2-[8-(3,4-dicarboxy-3-hydroxybutanoyl)oxyoctoxy]-2-oxoethyl]-2-hydroxybutanedioic acid
CID 87104965
2-[2-[4-(3,4-dicarboxy-3-hydroxybutanoyl)oxybutoxy]-2-oxoethyl]-2-hydroxybutanedioic acid
CID 87105264
2-[2-(6-butyldecoxy)-2-oxoethyl]-2-hydroxybutanedioic acid
CID 167434714
2-(2-hexacosoxy-2-oxoethyl)-2-hydroxybutanedioic acid
CID 175138993
2-hydroxy-2-(2-oxo-2-tetracosoxyethyl)butanedioic acid
CID 175141883
2-hydroxy-2-[2-oxo-2-(7-oxooctoxy)ethyl]butanedioic acid
CID 139710247
2-hydroxy-5,9-dimethylundecane-1,2,3-tricarboxylic acid;2-hydroxy-2-[2-(8-methylnonoxy)-2-oxoethyl]butanedioic acid
CID 175821252
potassium;hydride;2-hydroxy-2-(2-oxo-2-tetracosoxyethyl)butanedioic acid
CID 175141882
2-[2-(7-fluoroheptoxy)-2-oxoethyl]-2-hydroxybutanedioic acid
CID 162199838
2-hydroxy-2-[2-(4-hydroxybutoxy)-2-oxoethyl]butanedioic acid
CID 87726394
2-(2-hexadecoxy-2-oxoethyl)-4-(4-hexyldecoxy)-2-hydroxy-4-oxobutanoic acid
CID 172836040

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-[2-(7-methyloctoxy)-2-oxoethyl]butanedioic acid?
The IUPAC name of 2-hydroxy-2-[2-(7-methyloctoxy)-2-oxoethyl]butanedioic acid (CID 91461249) is 2-hydroxy-2-[2-(7-methyloctoxy)-2-oxoethyl]butanedioic acid.
What is the SMILES notation for 2-hydroxy-2-[2-(7-methyloctoxy)-2-oxoethyl]butanedioic acid?
The canonical SMILES for 2-hydroxy-2-[2-(7-methyloctoxy)-2-oxoethyl]butanedioic acid is CC(C)CCCCCCOC(=O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of 2-hydroxy-2-[2-(7-methyloctoxy)-2-oxoethyl]butanedioic acid?
The InChIKey is VYUSVSUCHUKMBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O7/c1-11(2)7-5-3-4-6-8-22-13(18)10-15(21,14(19)20)9-12(16)17/h11,21H,3-10H2,1-2H3,(H,16,17)(H,19,20).
What are the key properties of 2-hydroxy-2-[2-(7-methyloctoxy)-2-oxoethyl]butanedioic acid?
2-hydroxy-2-[2-(7-methyloctoxy)-2-oxoethyl]butanedioic acid has a molecular weight of 318.37 g/mol, XLogP of 1.82, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-[2-(7-methyloctoxy)-2-oxoethyl]butanedioic acid is sourced from PubChem (CID 91461249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).