1-O-(5-methoxy-3-methylpentyl) 5-O-(3-methylbut-2-enyl) pentanedioate

C17H30O5 — CID 91706467

IUPAC1-O-(5-methoxy-3-methylpentyl) 5-O-(3-methylbut-2-enyl) pentanedioate
SMILESCOCCC(C)CCOC(=O)CCCC(=O)OCC=C(C)C
InChIInChI=1S/C17H30O5/c1-14(2)8-12-21-16(18)6-5-7-17(19)22-13-10-15(3)9-11-20-4/h8,15H,5-7,9-13H2,1-4H3
InChIKeyHVHQQXIBVIMXJJ-UHFFFAOYSA-N
MW314.42 g/mol
LogP3.27
Rot. Bonds12

About 1-O-(5-methoxy-3-methylpentyl) 5-O-(3-methylbut-2-enyl) pentanedioate

1-O-(5-methoxy-3-methylpentyl) 5-O-(3-methylbut-2-enyl) pentanedioate (PubChem CID 91706467) has the molecular formula C17H30O5 and a molecular weight of 314.42 g/mol. Its IUPAC name is 1-O-(5-methoxy-3-methylpentyl) 5-O-(3-methylbut-2-enyl) pentanedioate.

Molecular Properties

Compound Name1-O-(5-methoxy-3-methylpentyl) 5-O-(3-methylbut-2-enyl) pentanedioate
PubChem CID91706467
Molecular FormulaC17H30O5
Molecular Weight314.42 g/mol
Exact Mass314.21
IUPAC Name1-O-(5-methoxy-3-methylpentyl) 5-O-(3-methylbut-2-enyl) pentanedioate
SMILESCOCCC(C)CCOC(=O)CCCC(=O)OCC=C(C)C
InChIInChI=1S/C17H30O5/c1-14(2)8-12-21-16(18)6-5-7-17(19)22-13-10-15(3)9-11-20-4/h8,15H,5-7,9-13H2,1-4H3
InChIKeyHVHQQXIBVIMXJJ-UHFFFAOYSA-N
XLogP3.27
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.42
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-O-(5-methoxy-3-methylpentyl) 5-O-(3-methylbut-2-enyl) 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-(5-methoxy-3-methylpentyl) 5-O-(3-methylbut-2-enyl) pentanedioate?
The IUPAC name of 1-O-(5-methoxy-3-methylpentyl) 5-O-(3-methylbut-2-enyl) pentanedioate (CID 91706467) is 1-O-(5-methoxy-3-methylpentyl) 5-O-(3-methylbut-2-enyl) pentanedioate.
What is the SMILES notation for 1-O-(5-methoxy-3-methylpentyl) 5-O-(3-methylbut-2-enyl) pentanedioate?
The canonical SMILES for 1-O-(5-methoxy-3-methylpentyl) 5-O-(3-methylbut-2-enyl) pentanedioate is COCCC(C)CCOC(=O)CCCC(=O)OCC=C(C)C.
What is the InChIKey of 1-O-(5-methoxy-3-methylpentyl) 5-O-(3-methylbut-2-enyl) pentanedioate?
The InChIKey is HVHQQXIBVIMXJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30O5/c1-14(2)8-12-21-16(18)6-5-7-17(19)22-13-10-15(3)9-11-20-4/h8,15H,5-7,9-13H2,1-4H3.
What are the key properties of 1-O-(5-methoxy-3-methylpentyl) 5-O-(3-methylbut-2-enyl) pentanedioate?
1-O-(5-methoxy-3-methylpentyl) 5-O-(3-methylbut-2-enyl) pentanedioate has a molecular weight of 314.42 g/mol, XLogP of 3.27, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(5-methoxy-3-methylpentyl) 5-O-(3-methylbut-2-enyl) pentanedioate is sourced from PubChem (CID 91706467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).