1-chloroethenyl dodecanoate

C14H25ClO2 — CID 11149641

IUPAC1-chloroethenyl dodecanoate
SMILESC=C(Cl)OC(=O)CCCCCCCCCCC
InChIInChI=1S/C14H25ClO2/c1-3-4-5-6-7-8-9-10-11-12-14(16)17-13(2)15/h2-12H2,1H3
InChIKeyWJNWXLUSSBBIPC-UHFFFAOYSA-N
MW260.80 g/mol
LogP5.16
Rot. Bonds11

About 1-chloroethenyl dodecanoate

1-chloroethenyl dodecanoate (PubChem CID 11149641) has the molecular formula C14H25ClO2 and a molecular weight of 260.80 g/mol. Its IUPAC name is 1-chloroethenyl dodecanoate.

Molecular Properties

Compound Name1-chloroethenyl dodecanoate
PubChem CID11149641
Molecular FormulaC14H25ClO2
Molecular Weight260.80 g/mol
Exact Mass260.15
IUPAC Name1-chloroethenyl dodecanoate
SMILESC=C(Cl)OC(=O)CCCCCCCCCCC
InChIInChI=1S/C14H25ClO2/c1-3-4-5-6-7-8-9-10-11-12-14(16)17-13(2)15/h2-12H2,1H3
InChIKeyWJNWXLUSSBBIPC-UHFFFAOYSA-N
XLogP5.16
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500260.80
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-chloroethenyl dodecanoate 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

1-tetradecanoyloxyethenyl tetradecanoate
CID 141442366
henicosanoyl docosanoate
CID 175302110
pentadecanoyl hexadecanoate
CID 87499774
ditetradecanoyl hexanedioate
CID 175560209
hexatriacontanoyl heptatriacontanoate
CID 135353262
octadecanoyl octatriacontanoate
CID 141042185
ethane;octadecanoyl octadecanoate
CID 174636018
dodecanoyl dodecanoate;sulfane
CID 174888621
dodecanoyl dodecanoate;ethanol
CID 157135932
barium(2+);hydride;tetradecanoyl octadecanoate
CID 173487344
alumane;tetradecanoyl tetradecanoate;zinc
CID 173056587
lithium;hydride;octadecanoyl octadecanoate
CID 173213572

Frequently Asked Questions

What is the IUPAC name of 1-chloroethenyl dodecanoate?
The IUPAC name of 1-chloroethenyl dodecanoate (CID 11149641) is 1-chloroethenyl dodecanoate.
What is the SMILES notation for 1-chloroethenyl dodecanoate?
The canonical SMILES for 1-chloroethenyl dodecanoate is C=C(Cl)OC(=O)CCCCCCCCCCC.
What is the InChIKey of 1-chloroethenyl dodecanoate?
The InChIKey is WJNWXLUSSBBIPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25ClO2/c1-3-4-5-6-7-8-9-10-11-12-14(16)17-13(2)15/h2-12H2,1H3.
What are the key properties of 1-chloroethenyl dodecanoate?
1-chloroethenyl dodecanoate has a molecular weight of 260.80 g/mol, XLogP of 5.16, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloroethenyl dodecanoate is sourced from PubChem (CID 11149641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).