1,1,1-trichlorotridecan-3-yl acetate

C15H27Cl3O2 — CID 101179539

IUPAC1,1,1-trichlorotridecan-3-yl acetate
SMILESCCCCCCCCCCC(CC(Cl)(Cl)Cl)OC(C)=O
InChIInChI=1S/C15H27Cl3O2/c1-3-4-5-6-7-8-9-10-11-14(20-13(2)19)12-15(16,17)18/h14H,3-12H2,1-2H3
InChIKeyDGJQRIPIBUDULO-UHFFFAOYSA-N
MW345.74 g/mol
LogP6.21
Rot. Bonds11

About 1,1,1-trichlorotridecan-3-yl acetate

1,1,1-trichlorotridecan-3-yl acetate (PubChem CID 101179539) has the molecular formula C15H27Cl3O2 and a molecular weight of 345.74 g/mol. Its IUPAC name is 1,1,1-trichlorotridecan-3-yl acetate.

Molecular Properties

Compound Name1,1,1-trichlorotridecan-3-yl acetate
PubChem CID101179539
Molecular FormulaC15H27Cl3O2
Molecular Weight345.74 g/mol
Exact Mass344.11
IUPAC Name1,1,1-trichlorotridecan-3-yl acetate
SMILESCCCCCCCCCCC(CC(Cl)(Cl)Cl)OC(C)=O
InChIInChI=1S/C15H27Cl3O2/c1-3-4-5-6-7-8-9-10-11-14(20-13(2)19)12-15(16,17)18/h14H,3-12H2,1-2H3
InChIKeyDGJQRIPIBUDULO-UHFFFAOYSA-N
XLogP6.21
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.74
LogP ≤ 56.21
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

16-hydroxyhexadecan-8-yl acetate
CID 175427631
[(3S)-nonan-3-yl] acetate
CID 76967958
1-acetyloxytetradecyl acetate
CID 88785738
[(4R)-1-iodopentadecan-4-yl] acetate
CID 10386040
(3R)-3-acetyloxynonanoic acid
CID 54016264
disodium;1-(2-acetyloxydodecoxy)dodecan-2-yl acetate;hydride
CID 173093071
9-acetyloxydocosanoic acid
CID 86038226
9-acetyloxyhexadecanoic acid
CID 134813994
[(3S)-1-oxotetradecan-3-yl] acetate
CID 118532907
[(4R)-4-acetyloxydecyl] acetate
CID 87160095
[(5R)-1-chlorononan-5-yl] acetate
CID 129368430
[(7S)-3-oxotridecan-7-yl] acetate
CID 100989517

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trichlorotridecan-3-yl acetate?
The IUPAC name of 1,1,1-trichlorotridecan-3-yl acetate (CID 101179539) is 1,1,1-trichlorotridecan-3-yl acetate.
What is the SMILES notation for 1,1,1-trichlorotridecan-3-yl acetate?
The canonical SMILES for 1,1,1-trichlorotridecan-3-yl acetate is CCCCCCCCCCC(CC(Cl)(Cl)Cl)OC(C)=O.
What is the InChIKey of 1,1,1-trichlorotridecan-3-yl acetate?
The InChIKey is DGJQRIPIBUDULO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27Cl3O2/c1-3-4-5-6-7-8-9-10-11-14(20-13(2)19)12-15(16,17)18/h14H,3-12H2,1-2H3.
What are the key properties of 1,1,1-trichlorotridecan-3-yl acetate?
1,1,1-trichlorotridecan-3-yl acetate has a molecular weight of 345.74 g/mol, XLogP of 6.21, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trichlorotridecan-3-yl acetate is sourced from PubChem (CID 101179539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).