5-O-(3-methylbut-2-enyl) 1-O-nonyl pentanedioate

C19H34O4 — CID 91706445

IUPAC5-O-(3-methylbut-2-enyl) 1-O-nonyl pentanedioate
SMILESCCCCCCCCCOC(=O)CCCC(=O)OCC=C(C)C
InChIInChI=1S/C19H34O4/c1-4-5-6-7-8-9-10-15-22-18(20)12-11-13-19(21)23-16-14-17(2)3/h14H,4-13,15-16H2,1-3H3
InChIKeyYKWQJWBBVWKMOK-UHFFFAOYSA-N
MW326.48 g/mol
LogP4.96
Rot. Bonds14

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

5-O-(3-methylbut-2-enyl) 1-O-nonyl pentanedioate (PubChem CID 91706445) has the molecular formula C19H34O4 and a molecular weight of 326.48 g/mol. Its IUPAC name is 5-O-(3-methylbut-2-enyl) 1-O-nonyl pentanedioate.

Molecular Properties

Compound Name5-O-(3-methylbut-2-enyl) 1-O-nonyl pentanedioate
PubChem CID91706445
Molecular FormulaC19H34O4
Molecular Weight326.48 g/mol
Exact Mass326.25
IUPAC Name5-O-(3-methylbut-2-enyl) 1-O-nonyl pentanedioate
SMILESCCCCCCCCCOC(=O)CCCC(=O)OCC=C(C)C
InChIInChI=1S/C19H34O4/c1-4-5-6-7-8-9-10-15-22-18(20)12-11-13-19(21)23-16-14-17(2)3/h14H,4-13,15-16H2,1-3H3
InChIKeyYKWQJWBBVWKMOK-UHFFFAOYSA-N
XLogP4.96
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.48
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-O-(3-methylbut-2-enyl) 1-O-nonyl 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 5-O-(3-methylbut-2-enyl) 1-O-nonyl pentanedioate?
The IUPAC name of 5-O-(3-methylbut-2-enyl) 1-O-nonyl pentanedioate (CID 91706445) is 5-O-(3-methylbut-2-enyl) 1-O-nonyl pentanedioate.
What is the SMILES notation for 5-O-(3-methylbut-2-enyl) 1-O-nonyl pentanedioate?
The canonical SMILES for 5-O-(3-methylbut-2-enyl) 1-O-nonyl pentanedioate is CCCCCCCCCOC(=O)CCCC(=O)OCC=C(C)C.
What is the InChIKey of 5-O-(3-methylbut-2-enyl) 1-O-nonyl pentanedioate?
The InChIKey is YKWQJWBBVWKMOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34O4/c1-4-5-6-7-8-9-10-15-22-18(20)12-11-13-19(21)23-16-14-17(2)3/h14H,4-13,15-16H2,1-3H3.
What are the key properties of 5-O-(3-methylbut-2-enyl) 1-O-nonyl pentanedioate?
5-O-(3-methylbut-2-enyl) 1-O-nonyl pentanedioate has a molecular weight of 326.48 g/mol, XLogP of 4.96, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-(3-methylbut-2-enyl) 1-O-nonyl pentanedioate is sourced from PubChem (CID 91706445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).