2-ethyl-2-hexadecoxycarbonylbutanoic acid

C23H44O4 — CID 54202097

IUPAC2-ethyl-2-hexadecoxycarbonylbutanoic acid
SMILESCCCCCCCCCCCCCCCCOC(=O)C(CC)(CC)C(=O)O
InChIInChI=1S/C23H44O4/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-27-22(26)23(5-2,6-3)21(24)25/h4-20H2,1-3H3,(H,24,25)
InChIKeyPPZAPRVUNUCMGU-UHFFFAOYSA-N
MW384.60 g/mol
LogP6.90
Rot. Bonds19

About 2-ethyl-2-hexadecoxycarbonylbutanoic acid

2-ethyl-2-hexadecoxycarbonylbutanoic acid (PubChem CID 54202097) has the molecular formula C23H44O4 and a molecular weight of 384.60 g/mol. Its IUPAC name is 2-ethyl-2-hexadecoxycarbonylbutanoic acid.

Molecular Properties

Compound Name2-ethyl-2-hexadecoxycarbonylbutanoic acid
PubChem CID54202097
Molecular FormulaC23H44O4
Molecular Weight384.60 g/mol
Exact Mass384.32
IUPAC Name2-ethyl-2-hexadecoxycarbonylbutanoic acid
SMILESCCCCCCCCCCCCCCCCOC(=O)C(CC)(CC)C(=O)O
InChIInChI=1S/C23H44O4/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-27-22(26)23(5-2,6-3)21(24)25/h4-20H2,1-3H3,(H,24,25)
InChIKeyPPZAPRVUNUCMGU-UHFFFAOYSA-N
XLogP6.90
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.60
LogP ≤ 56.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 2-ethyl-2-hexadecoxycarbonylbutanoic 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-ethyl-2-heptadecoxycarbonylbutanoic acid
CID 22468239
1-O-decyl 3-O-octyl 2,2-diethylpropanedioate
CID 91707351
1-O-pentadecyl 3-O-undecyl 2,2-diethylpropanedioate
CID 91707362
1-O-dodecyl 3-O-octyl 2,2-diethylpropanedioate
CID 91706134
dioctyl 2,2-diethylpropanedioate
CID 22468237
1-O-dodecyl 3-O-nonyl 2,2-diethylpropanedioate
CID 91707327
2-(11-bromoundecoxycarbonyl)-2-ethylbutanoic acid
CID 54117106
1-O-hexadecyl 3-O-(3-methylbutyl) 2,2-diethylpropanedioate
CID 91709081
1-O-(3-methylbutyl) 3-O-tridecyl 2,2-diethylpropanedioate
CID 91705368
1-O-(3-methylbutyl) 3-O-octadecyl 2,2-diethylpropanedioate
CID 91709082
1-O-(3-methylbutyl) 3-O-octyl 2,2-diethylpropanedioate
CID 91705470
1-O-(3-methylpentan-2-yl) 3-O-tridecyl 2,2-diethylpropanedioate
CID 91709706

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-hexadecoxycarbonylbutanoic acid?
The IUPAC name of 2-ethyl-2-hexadecoxycarbonylbutanoic acid (CID 54202097) is 2-ethyl-2-hexadecoxycarbonylbutanoic acid.
What is the SMILES notation for 2-ethyl-2-hexadecoxycarbonylbutanoic acid?
The canonical SMILES for 2-ethyl-2-hexadecoxycarbonylbutanoic acid is CCCCCCCCCCCCCCCCOC(=O)C(CC)(CC)C(=O)O.
What is the InChIKey of 2-ethyl-2-hexadecoxycarbonylbutanoic acid?
The InChIKey is PPZAPRVUNUCMGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H44O4/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-27-22(26)23(5-2,6-3)21(24)25/h4-20H2,1-3H3,(H,24,25).
What are the key properties of 2-ethyl-2-hexadecoxycarbonylbutanoic acid?
2-ethyl-2-hexadecoxycarbonylbutanoic acid has a molecular weight of 384.60 g/mol, XLogP of 6.90, 19 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-hexadecoxycarbonylbutanoic acid is sourced from PubChem (CID 54202097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).