2-[2-(6-butyldecoxy)-2-oxoethyl]-2-hydroxybutanedioic acid

C20H36O7 — CID 167434714

IUPAC2-[2-(6-butyldecoxy)-2-oxoethyl]-2-hydroxybutanedioic acid
SMILESCCCCC(CCCC)CCCCCOC(=O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C20H36O7/c1-3-5-10-16(11-6-4-2)12-8-7-9-13-27-18(23)15-20(26,19(24)25)14-17(21)22/h16,26H,3-15H2,1-2H3,(H,21,22)(H,24,25)
InChIKeyGVEKOIFUYBKAGS-UHFFFAOYSA-N
MW388.50 g/mol
LogP3.77
Rot. Bonds17

About 2-[2-(6-butyldecoxy)-2-oxoethyl]-2-hydroxybutanedioic acid

2-[2-(6-butyldecoxy)-2-oxoethyl]-2-hydroxybutanedioic acid (PubChem CID 167434714) has the molecular formula C20H36O7 and a molecular weight of 388.50 g/mol. Its IUPAC name is 2-[2-(6-butyldecoxy)-2-oxoethyl]-2-hydroxybutanedioic acid.

Molecular Properties

Compound Name2-[2-(6-butyldecoxy)-2-oxoethyl]-2-hydroxybutanedioic acid
PubChem CID167434714
Molecular FormulaC20H36O7
Molecular Weight388.50 g/mol
Exact Mass388.25
IUPAC Name2-[2-(6-butyldecoxy)-2-oxoethyl]-2-hydroxybutanedioic acid
SMILESCCCCC(CCCC)CCCCCOC(=O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C20H36O7/c1-3-5-10-16(11-6-4-2)12-8-7-9-13-27-18(23)15-20(26,19(24)25)14-17(21)22/h16,26H,3-15H2,1-2H3,(H,21,22)(H,24,25)
InChIKeyGVEKOIFUYBKAGS-UHFFFAOYSA-N
XLogP3.77
TPSA121.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.50
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(2-hexadecoxy-2-oxoethyl)-4-(4-hexyldecoxy)-2-hydroxy-4-oxobutanoic acid
CID 172836040
2-(2-hexacosoxy-2-oxoethyl)-2-hydroxybutanedioic acid
CID 175138993
2-hydroxy-2-(2-oxo-2-tetracosoxyethyl)butanedioic acid
CID 175141883
potassium;hydride;2-hydroxy-2-(2-oxo-2-tetracosoxyethyl)butanedioic acid
CID 175141882
2-hydroxy-2-[2-(7-methyloctoxy)-2-oxoethyl]butanedioic acid
CID 91461249
2-[2-[8-(3,4-dicarboxy-3-hydroxybutanoyl)oxyoctoxy]-2-oxoethyl]-2-hydroxybutanedioic acid
CID 87104965
dioctyl butanedioate;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 175125683
2-(2-butoxy-2-oxoethyl)-4-decoxy-2-hydroxy-4-oxobutanoic acid
CID 150169432
2-[2-[4-(3,4-dicarboxy-3-hydroxybutanoyl)oxybutoxy]-2-oxoethyl]-2-hydroxybutanedioic acid
CID 87105264
2-hydroxy-2-[2-(3-hydroxyoctoxy)-2-oxoethyl]butanedioic acid
CID 90961121
2-(2-decoxy-2-oxoethyl)-2-hydroxy-4-oxo-4-propoxybutanoic acid
CID 151183118
2-hydroxy-4-(8-methylnonoxy)-2-[2-(8-methylnonoxy)-2-oxoethyl]-4-oxobutanoic acid
CID 14228650

Frequently Asked Questions

What is the IUPAC name of 2-[2-(6-butyldecoxy)-2-oxoethyl]-2-hydroxybutanedioic acid?
The IUPAC name of 2-[2-(6-butyldecoxy)-2-oxoethyl]-2-hydroxybutanedioic acid (CID 167434714) is 2-[2-(6-butyldecoxy)-2-oxoethyl]-2-hydroxybutanedioic acid.
What is the SMILES notation for 2-[2-(6-butyldecoxy)-2-oxoethyl]-2-hydroxybutanedioic acid?
The canonical SMILES for 2-[2-(6-butyldecoxy)-2-oxoethyl]-2-hydroxybutanedioic acid is CCCCC(CCCC)CCCCCOC(=O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of 2-[2-(6-butyldecoxy)-2-oxoethyl]-2-hydroxybutanedioic acid?
The InChIKey is GVEKOIFUYBKAGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36O7/c1-3-5-10-16(11-6-4-2)12-8-7-9-13-27-18(23)15-20(26,19(24)25)14-17(21)22/h16,26H,3-15H2,1-2H3,(H,21,22)(H,24,25).
What are the key properties of 2-[2-(6-butyldecoxy)-2-oxoethyl]-2-hydroxybutanedioic acid?
2-[2-(6-butyldecoxy)-2-oxoethyl]-2-hydroxybutanedioic acid has a molecular weight of 388.50 g/mol, XLogP of 3.77, 17 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(6-butyldecoxy)-2-oxoethyl]-2-hydroxybutanedioic acid is sourced from PubChem (CID 167434714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).