10-chlorododecyl acetate

C14H27ClO2 — CID 527896

IUPAC10-chlorododecyl acetate
SMILESCCC(Cl)CCCCCCCCCOC(C)=O
InChIInChI=1S/C14H27ClO2/c1-3-14(15)11-9-7-5-4-6-8-10-12-17-13(2)16/h14H,3-12H2,1-2H3
InChIKeyJTBIXSCQBOTJPL-UHFFFAOYSA-N
MW262.82 g/mol
LogP4.69
Rot. Bonds11

About 10-chlorododecyl acetate

10-chlorododecyl acetate (PubChem CID 527896) has the molecular formula C14H27ClO2 and a molecular weight of 262.82 g/mol. Its IUPAC name is 10-chlorododecyl acetate.

Molecular Properties

Compound Name10-chlorododecyl acetate
PubChem CID527896
Molecular FormulaC14H27ClO2
Molecular Weight262.82 g/mol
Exact Mass262.17
IUPAC Name10-chlorododecyl acetate
SMILESCCC(Cl)CCCCCCCCCOC(C)=O
InChIInChI=1S/C14H27ClO2/c1-3-14(15)11-9-7-5-4-6-8-10-12-17-13(2)16/h14H,3-12H2,1-2H3
InChIKeyJTBIXSCQBOTJPL-UHFFFAOYSA-N
XLogP4.69
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.82
LogP ≤ 54.69
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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Frequently Asked Questions

What is the IUPAC name of 10-chlorododecyl acetate?
The IUPAC name of 10-chlorododecyl acetate (CID 527896) is 10-chlorododecyl acetate.
What is the SMILES notation for 10-chlorododecyl acetate?
The canonical SMILES for 10-chlorododecyl acetate is CCC(Cl)CCCCCCCCCOC(C)=O.
What is the InChIKey of 10-chlorododecyl acetate?
The InChIKey is JTBIXSCQBOTJPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27ClO2/c1-3-14(15)11-9-7-5-4-6-8-10-12-17-13(2)16/h14H,3-12H2,1-2H3.
What are the key properties of 10-chlorododecyl acetate?
10-chlorododecyl acetate has a molecular weight of 262.82 g/mol, XLogP of 4.69, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10-chlorododecyl acetate is sourced from PubChem (CID 527896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).