1-O-(2-methylpropyl) 10-O-[(E)-oct-3-en-2-yl] decanedioate

C22H40O4 — CID 91728922

IUPAC1-O-(2-methylpropyl) 10-O-[(E)-oct-3-en-2-yl] decanedioate
SMILESCCCC/C=C/C(C)OC(=O)CCCCCCCCC(=O)OCC(C)C
InChIInChI=1S/C22H40O4/c1-5-6-7-12-15-20(4)26-22(24)17-14-11-9-8-10-13-16-21(23)25-18-19(2)3/h12,15,19-20H,5-11,13-14,16-18H2,1-4H3/b15-12+
InChIKeyLEKBSFFOUJQLPU-NTCAYCPXSA-N
MW368.56 g/mol
LogP5.98
Rot. Bonds16

About 1-O-(2-methylpropyl) 10-O-[(E)-oct-3-en-2-yl] decanedioate

1-O-(2-methylpropyl) 10-O-[(E)-oct-3-en-2-yl] decanedioate (PubChem CID 91728922) has the molecular formula C22H40O4 and a molecular weight of 368.56 g/mol. Its IUPAC name is 1-O-(2-methylpropyl) 10-O-[(E)-oct-3-en-2-yl] decanedioate.

Molecular Properties

Compound Name1-O-(2-methylpropyl) 10-O-[(E)-oct-3-en-2-yl] decanedioate
PubChem CID91728922
Molecular FormulaC22H40O4
Molecular Weight368.56 g/mol
Exact Mass368.29
IUPAC Name1-O-(2-methylpropyl) 10-O-[(E)-oct-3-en-2-yl] decanedioate
SMILESCCCC/C=C/C(C)OC(=O)CCCCCCCCC(=O)OCC(C)C
InChIInChI=1S/C22H40O4/c1-5-6-7-12-15-20(4)26-22(24)17-14-11-9-8-10-13-16-21(23)25-18-19(2)3/h12,15,19-20H,5-11,13-14,16-18H2,1-4H3/b15-12+
InChIKeyLEKBSFFOUJQLPU-NTCAYCPXSA-N
XLogP5.98
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.56
LogP ≤ 55.98
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 1-O-(2-methylpropyl) 10-O-[(E)-oct-3-en-2-yl] decanedioate 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-(2-methylpropyl) 10-O-[(E)-oct-3-en-2-yl] decanedioate?
The IUPAC name of 1-O-(2-methylpropyl) 10-O-[(E)-oct-3-en-2-yl] decanedioate (CID 91728922) is 1-O-(2-methylpropyl) 10-O-[(E)-oct-3-en-2-yl] decanedioate.
What is the SMILES notation for 1-O-(2-methylpropyl) 10-O-[(E)-oct-3-en-2-yl] decanedioate?
The canonical SMILES for 1-O-(2-methylpropyl) 10-O-[(E)-oct-3-en-2-yl] decanedioate is CCCC/C=C/C(C)OC(=O)CCCCCCCCC(=O)OCC(C)C.
What is the InChIKey of 1-O-(2-methylpropyl) 10-O-[(E)-oct-3-en-2-yl] decanedioate?
The InChIKey is LEKBSFFOUJQLPU-NTCAYCPXSA-N. The full InChI is InChI=1S/C22H40O4/c1-5-6-7-12-15-20(4)26-22(24)17-14-11-9-8-10-13-16-21(23)25-18-19(2)3/h12,15,19-20H,5-11,13-14,16-18H2,1-4H3/b15-12+.
What are the key properties of 1-O-(2-methylpropyl) 10-O-[(E)-oct-3-en-2-yl] decanedioate?
1-O-(2-methylpropyl) 10-O-[(E)-oct-3-en-2-yl] decanedioate has a molecular weight of 368.56 g/mol, XLogP of 5.98, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(2-methylpropyl) 10-O-[(E)-oct-3-en-2-yl] decanedioate is sourced from PubChem (CID 91728922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).