3-methylbut-3-enyl icosanoate

C25H48O2 — CID 56936017

IUPAC3-methylbut-3-enyl icosanoate
SMILESC=C(C)CCOC(=O)CCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C25H48O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(26)27-23-22-24(2)3/h2,4-23H2,1,3H3
InChIKeyULQVEIDMPFGYCJ-UHFFFAOYSA-N
MW380.66 g/mol
LogP8.54
Rot. Bonds21

About 3-methylbut-3-enyl icosanoate

3-methylbut-3-enyl icosanoate (PubChem CID 56936017) has the molecular formula C25H48O2 and a molecular weight of 380.66 g/mol. Its IUPAC name is 3-methylbut-3-enyl icosanoate.

Molecular Properties

Compound Name3-methylbut-3-enyl icosanoate
PubChem CID56936017
Molecular FormulaC25H48O2
Molecular Weight380.66 g/mol
Exact Mass380.37
IUPAC Name3-methylbut-3-enyl icosanoate
SMILESC=C(C)CCOC(=O)CCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C25H48O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(26)27-23-22-24(2)3/h2,4-23H2,1,3H3
InChIKeyULQVEIDMPFGYCJ-UHFFFAOYSA-N
XLogP8.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds21
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.66
LogP ≤ 58.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-methylbut-3-enyl icosanoate 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

Hex-3-enyl hexadecanoate
CID 53936829
Heptyl Undecylenate
CID 109641
(Z)-3-Hexenyl hexadecanoate
CID 56936004
Ethyl (1'-cyclohexenyl)acetate
CID 138327
3-Methyl-3-butenyl docosanoate
CID 56936018
Undec-10-enyl Undec-10-enoate
CID 10759343
7-Methyl-3-methylene-7-octenyl propionate
CID 522484
Sebacic acid, di(but-3-enyl) ester
CID 91692767
10-Undecenoic acid, pentyl ester
CID 87652
3-Methyl-3-butenyl hexanoate
CID 6429317
3-Methyl-3-butenyl octadecanoate
CID 56936016
10-Undecenoic acid, octyl ester
CID 534598

Frequently Asked Questions

What is the IUPAC name of 3-methylbut-3-enyl icosanoate?
The IUPAC name of 3-methylbut-3-enyl icosanoate (CID 56936017) is 3-methylbut-3-enyl icosanoate.
What is the SMILES notation for 3-methylbut-3-enyl icosanoate?
The canonical SMILES for 3-methylbut-3-enyl icosanoate is C=C(C)CCOC(=O)CCCCCCCCCCCCCCCCCCC.
What is the InChIKey of 3-methylbut-3-enyl icosanoate?
The InChIKey is ULQVEIDMPFGYCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H48O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(26)27-23-22-24(2)3/h2,4-23H2,1,3H3.
What are the key properties of 3-methylbut-3-enyl icosanoate?
3-methylbut-3-enyl icosanoate has a molecular weight of 380.66 g/mol, XLogP of 8.54, 21 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbut-3-enyl icosanoate is sourced from PubChem (CID 56936017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).