1-O-(4-methylpentyl) 5-O-(oxolan-2-ylmethyl) pentanedioate

C16H28O5 — CID 91695856

IUPAC1-O-(4-methylpentyl) 5-O-(oxolan-2-ylmethyl) pentanedioate
SMILESCC(C)CCCOC(=O)CCCC(=O)OCC1CCCO1
InChIInChI=1S/C16H28O5/c1-13(2)6-4-11-20-15(17)8-3-9-16(18)21-12-14-7-5-10-19-14/h13-14H,3-12H2,1-2H3
InChIKeyFHIUYEAYXMPKGS-UHFFFAOYSA-N
MW300.40 g/mol
LogP2.86
Rot. Bonds10

About 1-O-(4-methylpentyl) 5-O-(oxolan-2-ylmethyl) pentanedioate

1-O-(4-methylpentyl) 5-O-(oxolan-2-ylmethyl) pentanedioate (PubChem CID 91695856) has the molecular formula C16H28O5 and a molecular weight of 300.40 g/mol. Its IUPAC name is 1-O-(4-methylpentyl) 5-O-(oxolan-2-ylmethyl) pentanedioate.

Molecular Properties

Compound Name1-O-(4-methylpentyl) 5-O-(oxolan-2-ylmethyl) pentanedioate
PubChem CID91695856
Molecular FormulaC16H28O5
Molecular Weight300.40 g/mol
Exact Mass300.19
IUPAC Name1-O-(4-methylpentyl) 5-O-(oxolan-2-ylmethyl) pentanedioate
SMILESCC(C)CCCOC(=O)CCCC(=O)OCC1CCCO1
InChIInChI=1S/C16H28O5/c1-13(2)6-4-11-20-15(17)8-3-9-16(18)21-12-14-7-5-10-19-14/h13-14H,3-12H2,1-2H3
InChIKeyFHIUYEAYXMPKGS-UHFFFAOYSA-N
XLogP2.86
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-O-(4-methylpentyl) 5-O-(oxolan-2-ylmethyl) 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 1-O-(4-methylpentyl) 5-O-(oxolan-2-ylmethyl) pentanedioate?
The IUPAC name of 1-O-(4-methylpentyl) 5-O-(oxolan-2-ylmethyl) pentanedioate (CID 91695856) is 1-O-(4-methylpentyl) 5-O-(oxolan-2-ylmethyl) pentanedioate.
What is the SMILES notation for 1-O-(4-methylpentyl) 5-O-(oxolan-2-ylmethyl) pentanedioate?
The canonical SMILES for 1-O-(4-methylpentyl) 5-O-(oxolan-2-ylmethyl) pentanedioate is CC(C)CCCOC(=O)CCCC(=O)OCC1CCCO1.
What is the InChIKey of 1-O-(4-methylpentyl) 5-O-(oxolan-2-ylmethyl) pentanedioate?
The InChIKey is FHIUYEAYXMPKGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O5/c1-13(2)6-4-11-20-15(17)8-3-9-16(18)21-12-14-7-5-10-19-14/h13-14H,3-12H2,1-2H3.
What are the key properties of 1-O-(4-methylpentyl) 5-O-(oxolan-2-ylmethyl) pentanedioate?
1-O-(4-methylpentyl) 5-O-(oxolan-2-ylmethyl) pentanedioate has a molecular weight of 300.40 g/mol, XLogP of 2.86, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(4-methylpentyl) 5-O-(oxolan-2-ylmethyl) pentanedioate is sourced from PubChem (CID 91695856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).