4-chlorododecyl acetate

C14H27ClO2 — CID 527902

IUPAC4-chlorododecyl acetate
SMILESCCCCCCCCC(Cl)CCCOC(C)=O
InChIInChI=1S/C14H27ClO2/c1-3-4-5-6-7-8-10-14(15)11-9-12-17-13(2)16/h14H,3-12H2,1-2H3
InChIKeyLPHSXQHRBOKVMO-UHFFFAOYSA-N
MW262.82 g/mol
LogP4.69
Rot. Bonds11

About 4-chlorododecyl acetate

4-chlorododecyl acetate (PubChem CID 527902) has the molecular formula C14H27ClO2 and a molecular weight of 262.82 g/mol. Its IUPAC name is 4-chlorododecyl acetate.

Molecular Properties

Compound Name4-chlorododecyl acetate
PubChem CID527902
Molecular FormulaC14H27ClO2
Molecular Weight262.82 g/mol
Exact Mass262.17
IUPAC Name4-chlorododecyl acetate
SMILESCCCCCCCCC(Cl)CCCOC(C)=O
InChIInChI=1S/C14H27ClO2/c1-3-4-5-6-7-8-10-14(15)11-9-12-17-13(2)16/h14H,3-12H2,1-2H3
InChIKeyLPHSXQHRBOKVMO-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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Related Compounds

11-chlorohexadecyl acetate
CID 527909
6-chlorotetradecyl acetate
CID 527961
5-chlorohexadecyl acetate
CID 527919
8-chlorododecyl acetate
CID 527906
5-chloroheptyl acetate
CID 527863
[(4R)-4-acetyloxydecyl] acetate
CID 87160095
alumane;hexyl acetate
CID 174832794
azane;tetradecyl acetate
CID 87432458
CID 162323537
CID 162323537
ethene;nonyl acetate
CID 170451195
ethanol;hexadecyl acetate
CID 87919670
magnesium;hydride;nonyl acetate
CID 174803218

Frequently Asked Questions

What is the IUPAC name of 4-chlorododecyl acetate?
The IUPAC name of 4-chlorododecyl acetate (CID 527902) is 4-chlorododecyl acetate.
What is the SMILES notation for 4-chlorododecyl acetate?
The canonical SMILES for 4-chlorododecyl acetate is CCCCCCCCC(Cl)CCCOC(C)=O.
What is the InChIKey of 4-chlorododecyl acetate?
The InChIKey is LPHSXQHRBOKVMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27ClO2/c1-3-4-5-6-7-8-10-14(15)11-9-12-17-13(2)16/h14H,3-12H2,1-2H3.
What are the key properties of 4-chlorododecyl acetate?
4-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 4-chlorododecyl acetate is sourced from PubChem (CID 527902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).