5-O-(2-methylhexan-3-yl) 1-O-(2,4,4-trimethylpentyl) pentanedioate

C20H38O4 — CID 91707301

IUPAC5-O-(2-methylhexan-3-yl) 1-O-(2,4,4-trimethylpentyl) pentanedioate
SMILESCCCC(OC(=O)CCCC(=O)OCC(C)CC(C)(C)C)C(C)C
InChIInChI=1S/C20H38O4/c1-8-10-17(15(2)3)24-19(22)12-9-11-18(21)23-14-16(4)13-20(5,6)7/h15-17H,8-14H2,1-7H3
InChIKeyUGESDFFYQZYVRC-UHFFFAOYSA-N
MW342.52 g/mol
LogP5.14
Rot. Bonds11

About 5-O-(2-methylhexan-3-yl) 1-O-(2,4,4-trimethylpentyl) pentanedioate

5-O-(2-methylhexan-3-yl) 1-O-(2,4,4-trimethylpentyl) pentanedioate (PubChem CID 91707301) has the molecular formula C20H38O4 and a molecular weight of 342.52 g/mol. Its IUPAC name is 5-O-(2-methylhexan-3-yl) 1-O-(2,4,4-trimethylpentyl) pentanedioate.

Molecular Properties

Compound Name5-O-(2-methylhexan-3-yl) 1-O-(2,4,4-trimethylpentyl) pentanedioate
PubChem CID91707301
Molecular FormulaC20H38O4
Molecular Weight342.52 g/mol
Exact Mass342.28
IUPAC Name5-O-(2-methylhexan-3-yl) 1-O-(2,4,4-trimethylpentyl) pentanedioate
SMILESCCCC(OC(=O)CCCC(=O)OCC(C)CC(C)(C)C)C(C)C
InChIInChI=1S/C20H38O4/c1-8-10-17(15(2)3)24-19(22)12-9-11-18(21)23-14-16(4)13-20(5,6)7/h15-17H,8-14H2,1-7H3
InChIKeyUGESDFFYQZYVRC-UHFFFAOYSA-N
XLogP5.14
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.52
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 5-O-(2-methylhexan-3-yl) 1-O-(2,4,4-trimethylpentyl) pentanedioate 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 5-O-(2-methylhexan-3-yl) 1-O-(2,4,4-trimethylpentyl) pentanedioate?
The IUPAC name of 5-O-(2-methylhexan-3-yl) 1-O-(2,4,4-trimethylpentyl) pentanedioate (CID 91707301) is 5-O-(2-methylhexan-3-yl) 1-O-(2,4,4-trimethylpentyl) pentanedioate.
What is the SMILES notation for 5-O-(2-methylhexan-3-yl) 1-O-(2,4,4-trimethylpentyl) pentanedioate?
The canonical SMILES for 5-O-(2-methylhexan-3-yl) 1-O-(2,4,4-trimethylpentyl) pentanedioate is CCCC(OC(=O)CCCC(=O)OCC(C)CC(C)(C)C)C(C)C.
What is the InChIKey of 5-O-(2-methylhexan-3-yl) 1-O-(2,4,4-trimethylpentyl) pentanedioate?
The InChIKey is UGESDFFYQZYVRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38O4/c1-8-10-17(15(2)3)24-19(22)12-9-11-18(21)23-14-16(4)13-20(5,6)7/h15-17H,8-14H2,1-7H3.
What are the key properties of 5-O-(2-methylhexan-3-yl) 1-O-(2,4,4-trimethylpentyl) pentanedioate?
5-O-(2-methylhexan-3-yl) 1-O-(2,4,4-trimethylpentyl) pentanedioate has a molecular weight of 342.52 g/mol, XLogP of 5.14, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-(2-methylhexan-3-yl) 1-O-(2,4,4-trimethylpentyl) pentanedioate is sourced from PubChem (CID 91707301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).