4-O-(3-methylbut-3-enyl) 1-O-octadecyl (E)-but-2-enedioate

C27H48O4 — CID 91694449

IUPAC4-O-(3-methylbut-3-enyl) 1-O-octadecyl (E)-but-2-enedioate
SMILESC=C(C)CCOC(=O)/C=C/C(=O)OCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C27H48O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-30-26(28)20-21-27(29)31-24-22-25(2)3/h20-21H,2,4-19,22-24H2,1,3H3/b21-20+
InChIKeyTWVYSRGLLCUDGH-QZQOTICOSA-N
MW436.68 g/mol
LogP7.86
Rot. Bonds22

About 4-O-(3-methylbut-3-enyl) 1-O-octadecyl (E)-but-2-enedioate

4-O-(3-methylbut-3-enyl) 1-O-octadecyl (E)-but-2-enedioate (PubChem CID 91694449) has the molecular formula C27H48O4 and a molecular weight of 436.68 g/mol. Its IUPAC name is 4-O-(3-methylbut-3-enyl) 1-O-octadecyl (E)-but-2-enedioate.

Molecular Properties

Compound Name4-O-(3-methylbut-3-enyl) 1-O-octadecyl (E)-but-2-enedioate
PubChem CID91694449
Molecular FormulaC27H48O4
Molecular Weight436.68 g/mol
Exact Mass436.36
IUPAC Name4-O-(3-methylbut-3-enyl) 1-O-octadecyl (E)-but-2-enedioate
SMILESC=C(C)CCOC(=O)/C=C/C(=O)OCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C27H48O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-30-26(28)20-21-27(29)31-24-22-25(2)3/h20-21H,2,4-19,22-24H2,1,3H3/b21-20+
InChIKeyTWVYSRGLLCUDGH-QZQOTICOSA-N
XLogP7.86
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.68
LogP ≤ 57.86
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-O-(3-methylbut-3-enyl) 1-O-octadecyl (E)-but-2-enedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Di-n-octyl maleate
CID 6433353
Sodium Stearyl Fumarate
CID 23665634
2-Butenoic acid, octyl ester
CID 90848
2-Butenedioic acid (2E)-, 1,4-dioctyl ester
CID 5462693
Ditridecyl fumarate
CID 6436346
Dibehenyl Fumarate
CID 6365474
Caprylyl Eicosenoate
CID 76962468
Didodecyl maleate
CID 5354846
2-Butenedioic acid (2Z)-, 1,4-ditridecyl ester
CID 6437427
Dioctadecyl fumarate
CID 6436351
1,4-Didecyl (2Z)-2-butenedioate
CID 5354345
Dilauryl fumarate
CID 5846714

Frequently Asked Questions

What is the IUPAC name of 4-O-(3-methylbut-3-enyl) 1-O-octadecyl (E)-but-2-enedioate?
The IUPAC name of 4-O-(3-methylbut-3-enyl) 1-O-octadecyl (E)-but-2-enedioate (CID 91694449) is 4-O-(3-methylbut-3-enyl) 1-O-octadecyl (E)-but-2-enedioate.
What is the SMILES notation for 4-O-(3-methylbut-3-enyl) 1-O-octadecyl (E)-but-2-enedioate?
The canonical SMILES for 4-O-(3-methylbut-3-enyl) 1-O-octadecyl (E)-but-2-enedioate is C=C(C)CCOC(=O)/C=C/C(=O)OCCCCCCCCCCCCCCCCCC.
What is the InChIKey of 4-O-(3-methylbut-3-enyl) 1-O-octadecyl (E)-but-2-enedioate?
The InChIKey is TWVYSRGLLCUDGH-QZQOTICOSA-N. The full InChI is InChI=1S/C27H48O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-30-26(28)20-21-27(29)31-24-22-25(2)3/h20-21H,2,4-19,22-24H2,1,3H3/b21-20+.
What are the key properties of 4-O-(3-methylbut-3-enyl) 1-O-octadecyl (E)-but-2-enedioate?
4-O-(3-methylbut-3-enyl) 1-O-octadecyl (E)-but-2-enedioate has a molecular weight of 436.68 g/mol, XLogP of 7.86, 22 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(3-methylbut-3-enyl) 1-O-octadecyl (E)-but-2-enedioate is sourced from PubChem (CID 91694449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).