12-chlorododecyl benzoate

C19H29ClO2 — CID 89400525

IUPAC12-chlorododecyl benzoate
SMILESO=C(OCCCCCCCCCCCCCl)c1ccccc1
InChIInChI=1S/C19H29ClO2/c20-16-12-7-5-3-1-2-4-6-8-13-17-22-19(21)18-14-10-9-11-15-18/h9-11,14-15H,1-8,12-13,16-17H2
InChIKeyIHXIXORBPDEUTJ-UHFFFAOYSA-N
MW324.89 g/mol
LogP5.98
Rot. Bonds13

About 12-chlorododecyl benzoate

12-chlorododecyl benzoate (PubChem CID 89400525) has the molecular formula C19H29ClO2 and a molecular weight of 324.89 g/mol. Its IUPAC name is 12-chlorododecyl benzoate.

Molecular Properties

Compound Name12-chlorododecyl benzoate
PubChem CID89400525
Molecular FormulaC19H29ClO2
Molecular Weight324.89 g/mol
Exact Mass324.19
IUPAC Name12-chlorododecyl benzoate
SMILESO=C(OCCCCCCCCCCCCCl)c1ccccc1
InChIInChI=1S/C19H29ClO2/c20-16-12-7-5-3-1-2-4-6-8-13-17-22-19(21)18-14-10-9-11-15-18/h9-11,14-15H,1-8,12-13,16-17H2
InChIKeyIHXIXORBPDEUTJ-UHFFFAOYSA-N
XLogP5.98
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.89
LogP ≤ 55.98
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'}

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Related Compounds

bis(4-chlorobutyl) benzene-1,4-dicarboxylate
CID 139952854
bis(6-chlorohexyl) benzene-1,3-dicarboxylate
CID 91724526
5-[4-(5-benzoyloxypentoxy)phenoxy]pentyl benzoate
CID 139725792
[4,4-bis(3-benzoyloxypropyl)-7-chloroheptyl] benzoate
CID 89227631
hexyl benzoate
CID 23235
6-chlorohexyl 3-fluorobenzoate
CID 91711869
4,4-dichlorobutyl benzoate
CID 154188373
CID 172820816
CID 172820816
butyl benzoate;hexyl benzoate
CID 22163024
4-chlorobutyl 4-bromobenzoate
CID 16743393
CID 162308343
CID 162308343
bis(3-chloropropyl) benzene-1,3-dicarboxylate
CID 101326811

Frequently Asked Questions

What is the IUPAC name of 12-chlorododecyl benzoate?
The IUPAC name of 12-chlorododecyl benzoate (CID 89400525) is 12-chlorododecyl benzoate.
What is the SMILES notation for 12-chlorododecyl benzoate?
The canonical SMILES for 12-chlorododecyl benzoate is O=C(OCCCCCCCCCCCCCl)c1ccccc1.
What is the InChIKey of 12-chlorododecyl benzoate?
The InChIKey is IHXIXORBPDEUTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29ClO2/c20-16-12-7-5-3-1-2-4-6-8-13-17-22-19(21)18-14-10-9-11-15-18/h9-11,14-15H,1-8,12-13,16-17H2.
What are the key properties of 12-chlorododecyl benzoate?
12-chlorododecyl benzoate has a molecular weight of 324.89 g/mol, XLogP of 5.98, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 12-chlorododecyl benzoate is sourced from PubChem (CID 89400525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).