4-chlorobutyl undec-10-enoate

C15H27ClO2 — CID 10989471

IUPAC4-chlorobutyl undec-10-enoate
SMILESC=CCCCCCCCCC(=O)OCCCCCl
InChIInChI=1S/C15H27ClO2/c1-2-3-4-5-6-7-8-9-12-15(17)18-14-11-10-13-16/h2H,1,3-14H2
InChIKeyAMCILSOJOSOALJ-UHFFFAOYSA-N
MW274.83 g/mol
LogP4.86
Rot. Bonds13

About 4-chlorobutyl undec-10-enoate

4-chlorobutyl undec-10-enoate (PubChem CID 10989471) has the molecular formula C15H27ClO2 and a molecular weight of 274.83 g/mol. Its IUPAC name is 4-chlorobutyl undec-10-enoate.

Molecular Properties

Compound Name4-chlorobutyl undec-10-enoate
PubChem CID10989471
Molecular FormulaC15H27ClO2
Molecular Weight274.83 g/mol
Exact Mass274.17
IUPAC Name4-chlorobutyl undec-10-enoate
SMILESC=CCCCCCCCCC(=O)OCCCCCl
InChIInChI=1S/C15H27ClO2/c1-2-3-4-5-6-7-8-9-12-15(17)18-14-11-10-13-16/h2H,1,3-14H2
InChIKeyAMCILSOJOSOALJ-UHFFFAOYSA-N
XLogP4.86
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.83
LogP ≤ 54.86
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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

CID 15168301
CID 15168301
CID 91694478
CID 91694478
CID 91701886
CID 91701886
CID 543975
CID 543975
CID 12825588
CID 12825588
CID 12825590
CID 12825590
CID 14175058
CID 14175058
CID 15186754
CID 15186754
CID 129805579
CID 129805579
CID 177859771
CID 177859771
CID 10734143
CID 10734143
CID 71363555
CID 71363555

Frequently Asked Questions

What is the IUPAC name of 4-chlorobutyl undec-10-enoate?
The IUPAC name of 4-chlorobutyl undec-10-enoate (CID 10989471) is 4-chlorobutyl undec-10-enoate.
What is the SMILES notation for 4-chlorobutyl undec-10-enoate?
The canonical SMILES for 4-chlorobutyl undec-10-enoate is C=CCCCCCCCCC(=O)OCCCCCl.
What is the InChIKey of 4-chlorobutyl undec-10-enoate?
The InChIKey is AMCILSOJOSOALJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27ClO2/c1-2-3-4-5-6-7-8-9-12-15(17)18-14-11-10-13-16/h2H,1,3-14H2.
What are the key properties of 4-chlorobutyl undec-10-enoate?
4-chlorobutyl undec-10-enoate has a molecular weight of 274.83 g/mol, XLogP of 4.86, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chlorobutyl undec-10-enoate is sourced from PubChem (CID 10989471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).