2-(2-hexadecoxy-2-oxoethyl)-4-(4-hexyldecoxy)-2-hydroxy-4-oxobutanoic acid

C38H72O7 — CID 172836040

IUPAC2-(2-hexadecoxy-2-oxoethyl)-4-(4-hexyldecoxy)-2-hydroxy-4-oxobutanoic acid
SMILESCCCCCCCCCCCCCCCCOC(=O)CC(O)(CC(=O)OCCCC(CCCCCC)CCCCCC)C(=O)O
InChIInChI=1S/C38H72O7/c1-4-7-10-13-14-15-16-17-18-19-20-21-22-25-30-44-35(39)32-38(43,37(41)42)33-36(40)45-31-26-29-34(27-23-11-8-5-2)28-24-12-9-6-3/h34,43H,4-33H2,1-3H3,(H,41,42)
InChIKeyWDXPAGUNAXTQLM-UHFFFAOYSA-N
MW640.99 g/mol
LogP10.49
Rot. Bonds34

About 2-(2-hexadecoxy-2-oxoethyl)-4-(4-hexyldecoxy)-2-hydroxy-4-oxobutanoic acid

2-(2-hexadecoxy-2-oxoethyl)-4-(4-hexyldecoxy)-2-hydroxy-4-oxobutanoic acid (PubChem CID 172836040) has the molecular formula C38H72O7 and a molecular weight of 640.99 g/mol. Its IUPAC name is 2-(2-hexadecoxy-2-oxoethyl)-4-(4-hexyldecoxy)-2-hydroxy-4-oxobutanoic acid.

Molecular Properties

Compound Name2-(2-hexadecoxy-2-oxoethyl)-4-(4-hexyldecoxy)-2-hydroxy-4-oxobutanoic acid
PubChem CID172836040
Molecular FormulaC38H72O7
Molecular Weight640.99 g/mol
Exact Mass640.53
IUPAC Name2-(2-hexadecoxy-2-oxoethyl)-4-(4-hexyldecoxy)-2-hydroxy-4-oxobutanoic acid
SMILESCCCCCCCCCCCCCCCCOC(=O)CC(O)(CC(=O)OCCCC(CCCCCC)CCCCCC)C(=O)O
InChIInChI=1S/C38H72O7/c1-4-7-10-13-14-15-16-17-18-19-20-21-22-25-30-44-35(39)32-38(43,37(41)42)33-36(40)45-31-26-29-34(27-23-11-8-5-2)28-24-12-9-6-3/h34,43H,4-33H2,1-3H3,(H,41,42)
InChIKeyWDXPAGUNAXTQLM-UHFFFAOYSA-N
XLogP10.49
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds34
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.99
LogP ≤ 510.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(6-butyldecoxy)-2-oxoethyl]-2-hydroxybutanedioic acid
CID 167434714
2-(2-butoxy-2-oxoethyl)-4-decoxy-2-hydroxy-4-oxobutanoic acid
CID 150169432
2-(2-decoxy-2-oxoethyl)-2-hydroxy-4-oxo-4-propoxybutanoic acid
CID 151183118
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-4-(8-methylnonoxy)-2-[2-(8-methylnonoxy)-2-oxoethyl]-4-oxobutanoic acid
CID 14228650
2-(2-hexanoyloxy-2-oxoethyl)-2-hydroxy-4-oxo-4-undecoxybutanoic acid
CID 121388050
2-(2-dodecoxy-2-oxoethyl)-4-ethylperoxy-2-hydroxy-4-oxobutanoic acid
CID 87408564
dioctyl butanedioate;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 175125683
2-hydroxy-2-[2-(7-methyloctoxy)-2-oxoethyl]butanedioic acid
CID 91461249
2-hydroxy-2-[2-(3-hydroxyoctoxy)-2-oxoethyl]butanedioic acid
CID 90961121

Frequently Asked Questions

What is the IUPAC name of 2-(2-hexadecoxy-2-oxoethyl)-4-(4-hexyldecoxy)-2-hydroxy-4-oxobutanoic acid?
The IUPAC name of 2-(2-hexadecoxy-2-oxoethyl)-4-(4-hexyldecoxy)-2-hydroxy-4-oxobutanoic acid (CID 172836040) is 2-(2-hexadecoxy-2-oxoethyl)-4-(4-hexyldecoxy)-2-hydroxy-4-oxobutanoic acid.
What is the SMILES notation for 2-(2-hexadecoxy-2-oxoethyl)-4-(4-hexyldecoxy)-2-hydroxy-4-oxobutanoic acid?
The canonical SMILES for 2-(2-hexadecoxy-2-oxoethyl)-4-(4-hexyldecoxy)-2-hydroxy-4-oxobutanoic acid is CCCCCCCCCCCCCCCCOC(=O)CC(O)(CC(=O)OCCCC(CCCCCC)CCCCCC)C(=O)O.
What is the InChIKey of 2-(2-hexadecoxy-2-oxoethyl)-4-(4-hexyldecoxy)-2-hydroxy-4-oxobutanoic acid?
The InChIKey is WDXPAGUNAXTQLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H72O7/c1-4-7-10-13-14-15-16-17-18-19-20-21-22-25-30-44-35(39)32-38(43,37(41)42)33-36(40)45-31-26-29-34(27-23-11-8-5-2)28-24-12-9-6-3/h34,43H,4-33H2,1-3H3,(H,41,42).
What are the key properties of 2-(2-hexadecoxy-2-oxoethyl)-4-(4-hexyldecoxy)-2-hydroxy-4-oxobutanoic acid?
2-(2-hexadecoxy-2-oxoethyl)-4-(4-hexyldecoxy)-2-hydroxy-4-oxobutanoic acid has a molecular weight of 640.99 g/mol, XLogP of 10.49, 34 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hexadecoxy-2-oxoethyl)-4-(4-hexyldecoxy)-2-hydroxy-4-oxobutanoic acid is sourced from PubChem (CID 172836040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).