(3-hydroxy-2,2,4-trimethylpentyl) 2-ethyl-4-methyl-2-(2-methylpropyl)pentanoate

C20H40O3 — CID 88641434

IUPAC(3-hydroxy-2,2,4-trimethylpentyl) 2-ethyl-4-methyl-2-(2-methylpropyl)pentanoate
SMILESCCC(CC(C)C)(CC(C)C)C(=O)OCC(C)(C)C(O)C(C)C
InChIInChI=1S/C20H40O3/c1-10-20(11-14(2)3,12-15(4)5)18(22)23-13-19(8,9)17(21)16(6)7/h14-17,21H,10-13H2,1-9H3
InChIKeyMTPWEQUFSLPKHJ-UHFFFAOYSA-N
MW328.54 g/mol
LogP5.06
Rot. Bonds10

About (3-hydroxy-2,2,4-trimethylpentyl) 2-ethyl-4-methyl-2-(2-methylpropyl)pentanoate

(3-hydroxy-2,2,4-trimethylpentyl) 2-ethyl-4-methyl-2-(2-methylpropyl)pentanoate (PubChem CID 88641434) has the molecular formula C20H40O3 and a molecular weight of 328.54 g/mol. Its IUPAC name is (3-hydroxy-2,2,4-trimethylpentyl) 2-ethyl-4-methyl-2-(2-methylpropyl)pentanoate.

Molecular Properties

Compound Name(3-hydroxy-2,2,4-trimethylpentyl) 2-ethyl-4-methyl-2-(2-methylpropyl)pentanoate
PubChem CID88641434
Molecular FormulaC20H40O3
Molecular Weight328.54 g/mol
Exact Mass328.30
IUPAC Name(3-hydroxy-2,2,4-trimethylpentyl) 2-ethyl-4-methyl-2-(2-methylpropyl)pentanoate
SMILESCCC(CC(C)C)(CC(C)C)C(=O)OCC(C)(C)C(O)C(C)C
InChIInChI=1S/C20H40O3/c1-10-20(11-14(2)3,12-15(4)5)18(22)23-13-19(8,9)17(21)16(6)7/h14-17,21H,10-13H2,1-9H3
InChIKeyMTPWEQUFSLPKHJ-UHFFFAOYSA-N
XLogP5.06
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.54
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3-hydroxy-2,2,4-trimethylpentyl) 2-ethyl-4-methyl-2-(2-methylpropyl)pentanoate 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 (3-hydroxy-2,2,4-trimethylpentyl) 2-ethyl-4-methyl-2-(2-methylpropyl)pentanoate?
The IUPAC name of (3-hydroxy-2,2,4-trimethylpentyl) 2-ethyl-4-methyl-2-(2-methylpropyl)pentanoate (CID 88641434) is (3-hydroxy-2,2,4-trimethylpentyl) 2-ethyl-4-methyl-2-(2-methylpropyl)pentanoate.
What is the SMILES notation for (3-hydroxy-2,2,4-trimethylpentyl) 2-ethyl-4-methyl-2-(2-methylpropyl)pentanoate?
The canonical SMILES for (3-hydroxy-2,2,4-trimethylpentyl) 2-ethyl-4-methyl-2-(2-methylpropyl)pentanoate is CCC(CC(C)C)(CC(C)C)C(=O)OCC(C)(C)C(O)C(C)C.
What is the InChIKey of (3-hydroxy-2,2,4-trimethylpentyl) 2-ethyl-4-methyl-2-(2-methylpropyl)pentanoate?
The InChIKey is MTPWEQUFSLPKHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H40O3/c1-10-20(11-14(2)3,12-15(4)5)18(22)23-13-19(8,9)17(21)16(6)7/h14-17,21H,10-13H2,1-9H3.
What are the key properties of (3-hydroxy-2,2,4-trimethylpentyl) 2-ethyl-4-methyl-2-(2-methylpropyl)pentanoate?
(3-hydroxy-2,2,4-trimethylpentyl) 2-ethyl-4-methyl-2-(2-methylpropyl)pentanoate has a molecular weight of 328.54 g/mol, XLogP of 5.06, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-2,2,4-trimethylpentyl) 2-ethyl-4-methyl-2-(2-methylpropyl)pentanoate is sourced from PubChem (CID 88641434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).