(1,3-dihydroxy-2,2,4-trimethylpentyl) propanoate

C11H22O4 — CID 140546251

IUPAC(1,3-dihydroxy-2,2,4-trimethylpentyl) propanoate
SMILESCCC(=O)OC(O)C(C)(C)C(O)C(C)C
InChIInChI=1S/C11H22O4/c1-6-8(12)15-10(14)11(4,5)9(13)7(2)3/h7,9-10,13-14H,6H2,1-5H3
InChIKeyYFOPYPBQRANZGF-UHFFFAOYSA-N
MW218.29 g/mol
LogP1.30
Rot. Bonds5

About (1,3-dihydroxy-2,2,4-trimethylpentyl) propanoate

(1,3-dihydroxy-2,2,4-trimethylpentyl) propanoate (PubChem CID 140546251) has the molecular formula C11H22O4 and a molecular weight of 218.29 g/mol. Its IUPAC name is (1,3-dihydroxy-2,2,4-trimethylpentyl) propanoate.

Molecular Properties

Compound Name(1,3-dihydroxy-2,2,4-trimethylpentyl) propanoate
PubChem CID140546251
Molecular FormulaC11H22O4
Molecular Weight218.29 g/mol
Exact Mass218.15
IUPAC Name(1,3-dihydroxy-2,2,4-trimethylpentyl) propanoate
SMILESCCC(=O)OC(O)C(C)(C)C(O)C(C)C
InChIInChI=1S/C11H22O4/c1-6-8(12)15-10(14)11(4,5)9(13)7(2)3/h7,9-10,13-14H,6H2,1-5H3
InChIKeyYFOPYPBQRANZGF-UHFFFAOYSA-N
XLogP1.30
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.29
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (1,3-dihydroxy-2,2,4-trimethylpentyl) propanoate 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 (1,3-dihydroxy-2,2,4-trimethylpentyl) propanoate?
The IUPAC name of (1,3-dihydroxy-2,2,4-trimethylpentyl) propanoate (CID 140546251) is (1,3-dihydroxy-2,2,4-trimethylpentyl) propanoate.
What is the SMILES notation for (1,3-dihydroxy-2,2,4-trimethylpentyl) propanoate?
The canonical SMILES for (1,3-dihydroxy-2,2,4-trimethylpentyl) propanoate is CCC(=O)OC(O)C(C)(C)C(O)C(C)C.
What is the InChIKey of (1,3-dihydroxy-2,2,4-trimethylpentyl) propanoate?
The InChIKey is YFOPYPBQRANZGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O4/c1-6-8(12)15-10(14)11(4,5)9(13)7(2)3/h7,9-10,13-14H,6H2,1-5H3.
What are the key properties of (1,3-dihydroxy-2,2,4-trimethylpentyl) propanoate?
(1,3-dihydroxy-2,2,4-trimethylpentyl) propanoate has a molecular weight of 218.29 g/mol, XLogP of 1.30, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dihydroxy-2,2,4-trimethylpentyl) propanoate is sourced from PubChem (CID 140546251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).