1-O-butyl 5-O-hexyl 2-ethyl-2,4,4-trimethylpentanedioate

C20H38O4 — CID 58612879

IUPAC1-O-butyl 5-O-hexyl 2-ethyl-2,4,4-trimethylpentanedioate
SMILESCCCCCCOC(=O)C(C)(C)CC(C)(CC)C(=O)OCCCC
InChIInChI=1S/C20H38O4/c1-7-10-12-13-15-23-17(21)19(4,5)16-20(6,9-3)18(22)24-14-11-8-2/h7-16H2,1-6H3
InChIKeyKXFFMNWDNLXJLL-UHFFFAOYSA-N
MW342.52 g/mol
LogP5.29
Rot. Bonds13

About 1-O-butyl 5-O-hexyl 2-ethyl-2,4,4-trimethylpentanedioate

1-O-butyl 5-O-hexyl 2-ethyl-2,4,4-trimethylpentanedioate (PubChem CID 58612879) has the molecular formula C20H38O4 and a molecular weight of 342.52 g/mol. Its IUPAC name is 1-O-butyl 5-O-hexyl 2-ethyl-2,4,4-trimethylpentanedioate.

Molecular Properties

Compound Name1-O-butyl 5-O-hexyl 2-ethyl-2,4,4-trimethylpentanedioate
PubChem CID58612879
Molecular FormulaC20H38O4
Molecular Weight342.52 g/mol
Exact Mass342.28
IUPAC Name1-O-butyl 5-O-hexyl 2-ethyl-2,4,4-trimethylpentanedioate
SMILESCCCCCCOC(=O)C(C)(C)CC(C)(CC)C(=O)OCCCC
InChIInChI=1S/C20H38O4/c1-7-10-12-13-15-23-17(21)19(4,5)16-20(6,9-3)18(22)24-14-11-8-2/h7-16H2,1-6H3
InChIKeyKXFFMNWDNLXJLL-UHFFFAOYSA-N
XLogP5.29
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.52
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-O-butyl 5-O-hexyl 2-ethyl-2,4,4-trimethylpentanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-O-butyl 5-O-hexyl 2-ethyl-2,4,4-trimethylpentanedioate?
The IUPAC name of 1-O-butyl 5-O-hexyl 2-ethyl-2,4,4-trimethylpentanedioate (CID 58612879) is 1-O-butyl 5-O-hexyl 2-ethyl-2,4,4-trimethylpentanedioate.
What is the SMILES notation for 1-O-butyl 5-O-hexyl 2-ethyl-2,4,4-trimethylpentanedioate?
The canonical SMILES for 1-O-butyl 5-O-hexyl 2-ethyl-2,4,4-trimethylpentanedioate is CCCCCCOC(=O)C(C)(C)CC(C)(CC)C(=O)OCCCC.
What is the InChIKey of 1-O-butyl 5-O-hexyl 2-ethyl-2,4,4-trimethylpentanedioate?
The InChIKey is KXFFMNWDNLXJLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38O4/c1-7-10-12-13-15-23-17(21)19(4,5)16-20(6,9-3)18(22)24-14-11-8-2/h7-16H2,1-6H3.
What are the key properties of 1-O-butyl 5-O-hexyl 2-ethyl-2,4,4-trimethylpentanedioate?
1-O-butyl 5-O-hexyl 2-ethyl-2,4,4-trimethylpentanedioate has a molecular weight of 342.52 g/mol, XLogP of 5.29, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-butyl 5-O-hexyl 2-ethyl-2,4,4-trimethylpentanedioate is sourced from PubChem (CID 58612879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).