4-O-(2-methylprop-2-enyl) 1-O-tetradecyl butanedioate

C22H40O4 — CID 91692639

IUPAC4-O-(2-methylprop-2-enyl) 1-O-tetradecyl butanedioate
SMILESC=C(C)COC(=O)CCC(=O)OCCCCCCCCCCCCCC
InChIInChI=1S/C22H40O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-18-25-21(23)16-17-22(24)26-19-20(2)3/h2,4-19H2,1,3H3
InChIKeyTVHZCPPGDGREPO-UHFFFAOYSA-N
MW368.56 g/mol
LogP6.13
Rot. Bonds18

About 4-O-(2-methylprop-2-enyl) 1-O-tetradecyl butanedioate

4-O-(2-methylprop-2-enyl) 1-O-tetradecyl butanedioate (PubChem CID 91692639) has the molecular formula C22H40O4 and a molecular weight of 368.56 g/mol. Its IUPAC name is 4-O-(2-methylprop-2-enyl) 1-O-tetradecyl butanedioate.

Molecular Properties

Compound Name4-O-(2-methylprop-2-enyl) 1-O-tetradecyl butanedioate
PubChem CID91692639
Molecular FormulaC22H40O4
Molecular Weight368.56 g/mol
Exact Mass368.29
IUPAC Name4-O-(2-methylprop-2-enyl) 1-O-tetradecyl butanedioate
SMILESC=C(C)COC(=O)CCC(=O)OCCCCCCCCCCCCCC
InChIInChI=1S/C22H40O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-18-25-21(23)16-17-22(24)26-19-20(2)3/h2,4-19H2,1,3H3
InChIKeyTVHZCPPGDGREPO-UHFFFAOYSA-N
XLogP6.13
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.56
LogP ≤ 56.13
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 4-O-(2-methylprop-2-enyl) 1-O-tetradecyl butanedioate 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 4-O-(2-methylprop-2-enyl) 1-O-tetradecyl butanedioate?
The IUPAC name of 4-O-(2-methylprop-2-enyl) 1-O-tetradecyl butanedioate (CID 91692639) is 4-O-(2-methylprop-2-enyl) 1-O-tetradecyl butanedioate.
What is the SMILES notation for 4-O-(2-methylprop-2-enyl) 1-O-tetradecyl butanedioate?
The canonical SMILES for 4-O-(2-methylprop-2-enyl) 1-O-tetradecyl butanedioate is C=C(C)COC(=O)CCC(=O)OCCCCCCCCCCCCCC.
What is the InChIKey of 4-O-(2-methylprop-2-enyl) 1-O-tetradecyl butanedioate?
The InChIKey is TVHZCPPGDGREPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-18-25-21(23)16-17-22(24)26-19-20(2)3/h2,4-19H2,1,3H3.
What are the key properties of 4-O-(2-methylprop-2-enyl) 1-O-tetradecyl butanedioate?
4-O-(2-methylprop-2-enyl) 1-O-tetradecyl butanedioate has a molecular weight of 368.56 g/mol, XLogP of 6.13, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(2-methylprop-2-enyl) 1-O-tetradecyl butanedioate is sourced from PubChem (CID 91692639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).