6-O-(2-methylpentan-3-yl) 1-O-(2-methylpropyl) hexanedioate

C16H30O4 — CID 91713845

IUPAC6-O-(2-methylpentan-3-yl) 1-O-(2-methylpropyl) hexanedioate
SMILESCCC(OC(=O)CCCCC(=O)OCC(C)C)C(C)C
InChIInChI=1S/C16H30O4/c1-6-14(13(4)5)20-16(18)10-8-7-9-15(17)19-11-12(2)3/h12-14H,6-11H2,1-5H3
InChIKeyRQPWSDGFMWEQKU-UHFFFAOYSA-N
MW286.41 g/mol
LogP3.72
Rot. Bonds10

About 6-O-(2-methylpentan-3-yl) 1-O-(2-methylpropyl) hexanedioate

6-O-(2-methylpentan-3-yl) 1-O-(2-methylpropyl) hexanedioate (PubChem CID 91713845) has the molecular formula C16H30O4 and a molecular weight of 286.41 g/mol. Its IUPAC name is 6-O-(2-methylpentan-3-yl) 1-O-(2-methylpropyl) hexanedioate.

Molecular Properties

Compound Name6-O-(2-methylpentan-3-yl) 1-O-(2-methylpropyl) hexanedioate
PubChem CID91713845
Molecular FormulaC16H30O4
Molecular Weight286.41 g/mol
Exact Mass286.21
IUPAC Name6-O-(2-methylpentan-3-yl) 1-O-(2-methylpropyl) hexanedioate
SMILESCCC(OC(=O)CCCCC(=O)OCC(C)C)C(C)C
InChIInChI=1S/C16H30O4/c1-6-14(13(4)5)20-16(18)10-8-7-9-15(17)19-11-12(2)3/h12-14H,6-11H2,1-5H3
InChIKeyRQPWSDGFMWEQKU-UHFFFAOYSA-N
XLogP3.72
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.41
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-O-(2-methylpentan-3-yl) 1-O-(2-methylpropyl) hexanedioate 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 6-O-(2-methylpentan-3-yl) 1-O-(2-methylpropyl) hexanedioate?
The IUPAC name of 6-O-(2-methylpentan-3-yl) 1-O-(2-methylpropyl) hexanedioate (CID 91713845) is 6-O-(2-methylpentan-3-yl) 1-O-(2-methylpropyl) hexanedioate.
What is the SMILES notation for 6-O-(2-methylpentan-3-yl) 1-O-(2-methylpropyl) hexanedioate?
The canonical SMILES for 6-O-(2-methylpentan-3-yl) 1-O-(2-methylpropyl) hexanedioate is CCC(OC(=O)CCCCC(=O)OCC(C)C)C(C)C.
What is the InChIKey of 6-O-(2-methylpentan-3-yl) 1-O-(2-methylpropyl) hexanedioate?
The InChIKey is RQPWSDGFMWEQKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O4/c1-6-14(13(4)5)20-16(18)10-8-7-9-15(17)19-11-12(2)3/h12-14H,6-11H2,1-5H3.
What are the key properties of 6-O-(2-methylpentan-3-yl) 1-O-(2-methylpropyl) hexanedioate?
6-O-(2-methylpentan-3-yl) 1-O-(2-methylpropyl) hexanedioate has a molecular weight of 286.41 g/mol, XLogP of 3.72, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-O-(2-methylpentan-3-yl) 1-O-(2-methylpropyl) hexanedioate is sourced from PubChem (CID 91713845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).