butyl (Z)-docos-13-enoate

C26H50O2 — CID 6436513

IUPACbutyl (Z)-docos-13-enoate
SMILESCCCCCCCC/C=C\CCCCCCCCCCCC(=O)OCCCC
InChIInChI=1S/C26H50O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-26(27)28-25-6-4-2/h12-13H,3-11,14-25H2,1-2H3/b13-12-
InChIKeyAMUBFTQQLDHNQU-SEYXRHQNSA-N
MW394.68 g/mol
LogP8.93
Rot. Bonds22

About butyl (Z)-docos-13-enoate

butyl (Z)-docos-13-enoate (PubChem CID 6436513) has the molecular formula C26H50O2 and a molecular weight of 394.68 g/mol. Its IUPAC name is butyl (Z)-docos-13-enoate.

Molecular Properties

Compound Namebutyl (Z)-docos-13-enoate
PubChem CID6436513
Molecular FormulaC26H50O2
Molecular Weight394.68 g/mol
Exact Mass394.38
IUPAC Namebutyl (Z)-docos-13-enoate
SMILESCCCCCCCC/C=C\CCCCCCCCCCCC(=O)OCCCC
InChIInChI=1S/C26H50O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-26(27)28-25-6-4-2/h12-13H,3-11,14-25H2,1-2H3/b13-12-
InChIKeyAMUBFTQQLDHNQU-SEYXRHQNSA-N
XLogP8.93
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds22
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.68
LogP ≤ 58.93
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 butyl (Z)-docos-13-enoate 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

butyl tetradec-6-enoate
CID 123290881
azane;butyl (Z)-octadec-9-enoate;hydrate
CID 175090208
1-O-butyl 10-O-[(Z)-non-3-enyl] decanedioate
CID 91712182
octyl (E)-icos-9-enoate
CID 44611210
octadecyl (Z)-hexadec-9-enoate
CID 5365187
hexadec-7-enyl tetracosanoate
CID 170849358
tetradecyl hexadec-9-enoate
CID 537017
[(Z)-octadec-9-enyl] hexatriacontanoate
CID 168953377
pentacosyl icos-13-enoate
CID 166098592
decyl docos-13-enoate
CID 54397897
octyl (E)-octadec-10-enoate
CID 21291230
tetradecyl (Z)-docos-13-enoate
CID 57485367

Frequently Asked Questions

What is the IUPAC name of butyl (Z)-docos-13-enoate?
The IUPAC name of butyl (Z)-docos-13-enoate (CID 6436513) is butyl (Z)-docos-13-enoate.
What is the SMILES notation for butyl (Z)-docos-13-enoate?
The canonical SMILES for butyl (Z)-docos-13-enoate is CCCCCCCC/C=C\CCCCCCCCCCCC(=O)OCCCC.
What is the InChIKey of butyl (Z)-docos-13-enoate?
The InChIKey is AMUBFTQQLDHNQU-SEYXRHQNSA-N. The full InChI is InChI=1S/C26H50O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-26(27)28-25-6-4-2/h12-13H,3-11,14-25H2,1-2H3/b13-12-.
What are the key properties of butyl (Z)-docos-13-enoate?
butyl (Z)-docos-13-enoate has a molecular weight of 394.68 g/mol, XLogP of 8.93, 22 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (Z)-docos-13-enoate is sourced from PubChem (CID 6436513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).