2-chloroethyl undec-2-enoate

C13H23ClO2 — CID 90726496

IUPAC2-chloroethyl undec-2-enoate
SMILESCCCCCCCCC=CC(=O)OCCCl
InChIInChI=1S/C13H23ClO2/c1-2-3-4-5-6-7-8-9-10-13(15)16-12-11-14/h9-10H,2-8,11-12H2,1H3
InChIKeyTYMZYLUFJGQVFH-UHFFFAOYSA-N
MW246.78 g/mol
LogP4.08
Rot. Bonds10

About 2-chloroethyl undec-2-enoate

2-chloroethyl undec-2-enoate (PubChem CID 90726496) has the molecular formula C13H23ClO2 and a molecular weight of 246.78 g/mol. Its IUPAC name is 2-chloroethyl undec-2-enoate.

Molecular Properties

Compound Name2-chloroethyl undec-2-enoate
PubChem CID90726496
Molecular FormulaC13H23ClO2
Molecular Weight246.78 g/mol
Exact Mass246.14
IUPAC Name2-chloroethyl undec-2-enoate
SMILESCCCCCCCCC=CC(=O)OCCCl
InChIInChI=1S/C13H23ClO2/c1-2-3-4-5-6-7-8-9-10-13(15)16-12-11-14/h9-10H,2-8,11-12H2,1H3
InChIKeyTYMZYLUFJGQVFH-UHFFFAOYSA-N
XLogP4.08
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.78
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-chloroethyl undec-2-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

Ethyl 2-decenoate, (2E)-
CID 5463904
Butyl 2-decenoate
CID 5463906
2-Dodecenoic acid, ethyl ester, (2E)-
CID 11287580
2-Nonenoic acid, ethyl ester
CID 5364389
Ethyl (E)-2-nonenoate
CID 12277543
(Z)-3-Dodecenyl (E)-2-butenoate
CID 9813716
Ethyl dodec-2-enoate
CID 53401860
Butyl dec-2-enoate
CID 73555259
Ethyl dec-2-enoate
CID 533700
Ethyl octadec-2-enoate
CID 54003728
Ethyl docos-2-enoate
CID 71344663
Butyl trans-2-nonenoate
CID 13430157

Frequently Asked Questions

What is the IUPAC name of 2-chloroethyl undec-2-enoate?
The IUPAC name of 2-chloroethyl undec-2-enoate (CID 90726496) is 2-chloroethyl undec-2-enoate.
What is the SMILES notation for 2-chloroethyl undec-2-enoate?
The canonical SMILES for 2-chloroethyl undec-2-enoate is CCCCCCCCC=CC(=O)OCCCl.
What is the InChIKey of 2-chloroethyl undec-2-enoate?
The InChIKey is TYMZYLUFJGQVFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23ClO2/c1-2-3-4-5-6-7-8-9-10-13(15)16-12-11-14/h9-10H,2-8,11-12H2,1H3.
What are the key properties of 2-chloroethyl undec-2-enoate?
2-chloroethyl undec-2-enoate has a molecular weight of 246.78 g/mol, XLogP of 4.08, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloroethyl undec-2-enoate is sourced from PubChem (CID 90726496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).