1-O-(3-methylbut-2-enyl) 5-O-(2,4,4-trimethylpentyl) pentanedioate

C18H32O4 — CID 91693067

IUPAC1-O-(3-methylbut-2-enyl) 5-O-(2,4,4-trimethylpentyl) pentanedioate
SMILESCC(C)=CCOC(=O)CCCC(=O)OCC(C)CC(C)(C)C
InChIInChI=1S/C18H32O4/c1-14(2)10-11-21-16(19)8-7-9-17(20)22-13-15(3)12-18(4,5)6/h10,15H,7-9,11-13H2,1-6H3
InChIKeyPMCWOUNJQXWEOH-UHFFFAOYSA-N
MW312.45 g/mol
LogP4.28
Rot. Bonds9

About 1-O-(3-methylbut-2-enyl) 5-O-(2,4,4-trimethylpentyl) pentanedioate

1-O-(3-methylbut-2-enyl) 5-O-(2,4,4-trimethylpentyl) pentanedioate (PubChem CID 91693067) has the molecular formula C18H32O4 and a molecular weight of 312.45 g/mol. Its IUPAC name is 1-O-(3-methylbut-2-enyl) 5-O-(2,4,4-trimethylpentyl) pentanedioate.

Molecular Properties

Compound Name1-O-(3-methylbut-2-enyl) 5-O-(2,4,4-trimethylpentyl) pentanedioate
PubChem CID91693067
Molecular FormulaC18H32O4
Molecular Weight312.45 g/mol
Exact Mass312.23
IUPAC Name1-O-(3-methylbut-2-enyl) 5-O-(2,4,4-trimethylpentyl) pentanedioate
SMILESCC(C)=CCOC(=O)CCCC(=O)OCC(C)CC(C)(C)C
InChIInChI=1S/C18H32O4/c1-14(2)10-11-21-16(19)8-7-9-17(20)22-13-15(3)12-18(4,5)6/h10,15H,7-9,11-13H2,1-6H3
InChIKeyPMCWOUNJQXWEOH-UHFFFAOYSA-N
XLogP4.28
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.45
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-O-(3-methylbut-2-enyl) 5-O-(2,4,4-trimethylpentyl) 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-(3-methylbut-2-enyl) 5-O-(2,4,4-trimethylpentyl) pentanedioate?
The IUPAC name of 1-O-(3-methylbut-2-enyl) 5-O-(2,4,4-trimethylpentyl) pentanedioate (CID 91693067) is 1-O-(3-methylbut-2-enyl) 5-O-(2,4,4-trimethylpentyl) pentanedioate.
What is the SMILES notation for 1-O-(3-methylbut-2-enyl) 5-O-(2,4,4-trimethylpentyl) pentanedioate?
The canonical SMILES for 1-O-(3-methylbut-2-enyl) 5-O-(2,4,4-trimethylpentyl) pentanedioate is CC(C)=CCOC(=O)CCCC(=O)OCC(C)CC(C)(C)C.
What is the InChIKey of 1-O-(3-methylbut-2-enyl) 5-O-(2,4,4-trimethylpentyl) pentanedioate?
The InChIKey is PMCWOUNJQXWEOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32O4/c1-14(2)10-11-21-16(19)8-7-9-17(20)22-13-15(3)12-18(4,5)6/h10,15H,7-9,11-13H2,1-6H3.
What are the key properties of 1-O-(3-methylbut-2-enyl) 5-O-(2,4,4-trimethylpentyl) pentanedioate?
1-O-(3-methylbut-2-enyl) 5-O-(2,4,4-trimethylpentyl) pentanedioate has a molecular weight of 312.45 g/mol, XLogP of 4.28, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(3-methylbut-2-enyl) 5-O-(2,4,4-trimethylpentyl) pentanedioate is sourced from PubChem (CID 91693067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).