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

C21H38O4 — CID 91706447

IUPAC5-O-(3-methylbut-2-enyl) 1-O-undecyl pentanedioate
SMILESCCCCCCCCCCCOC(=O)CCCC(=O)OCC=C(C)C
InChIInChI=1S/C21H38O4/c1-4-5-6-7-8-9-10-11-12-17-24-20(22)14-13-15-21(23)25-18-16-19(2)3/h16H,4-15,17-18H2,1-3H3
InChIKeyKQQBXJRXHGGVDO-UHFFFAOYSA-N
MW354.53 g/mol
LogP5.74
Rot. Bonds16

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

5-O-(3-methylbut-2-enyl) 1-O-undecyl pentanedioate (PubChem CID 91706447) has the molecular formula C21H38O4 and a molecular weight of 354.53 g/mol. Its IUPAC name is 5-O-(3-methylbut-2-enyl) 1-O-undecyl pentanedioate.

Molecular Properties

Compound Name5-O-(3-methylbut-2-enyl) 1-O-undecyl pentanedioate
PubChem CID91706447
Molecular FormulaC21H38O4
Molecular Weight354.53 g/mol
Exact Mass354.28
IUPAC Name5-O-(3-methylbut-2-enyl) 1-O-undecyl pentanedioate
SMILESCCCCCCCCCCCOC(=O)CCCC(=O)OCC=C(C)C
InChIInChI=1S/C21H38O4/c1-4-5-6-7-8-9-10-11-12-17-24-20(22)14-13-15-21(23)25-18-16-19(2)3/h16H,4-15,17-18H2,1-3H3
InChIKeyKQQBXJRXHGGVDO-UHFFFAOYSA-N
XLogP5.74
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.53
LogP ≤ 55.74
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-undecyl 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-undecyl pentanedioate?
The IUPAC name of 5-O-(3-methylbut-2-enyl) 1-O-undecyl pentanedioate (CID 91706447) is 5-O-(3-methylbut-2-enyl) 1-O-undecyl pentanedioate.
What is the SMILES notation for 5-O-(3-methylbut-2-enyl) 1-O-undecyl pentanedioate?
The canonical SMILES for 5-O-(3-methylbut-2-enyl) 1-O-undecyl pentanedioate is CCCCCCCCCCCOC(=O)CCCC(=O)OCC=C(C)C.
What is the InChIKey of 5-O-(3-methylbut-2-enyl) 1-O-undecyl pentanedioate?
The InChIKey is KQQBXJRXHGGVDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38O4/c1-4-5-6-7-8-9-10-11-12-17-24-20(22)14-13-15-21(23)25-18-16-19(2)3/h16H,4-15,17-18H2,1-3H3.
What are the key properties of 5-O-(3-methylbut-2-enyl) 1-O-undecyl pentanedioate?
5-O-(3-methylbut-2-enyl) 1-O-undecyl pentanedioate has a molecular weight of 354.53 g/mol, XLogP of 5.74, 16 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-undecyl pentanedioate is sourced from PubChem (CID 91706447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).