[(Z)-tetradec-9-enyl] 2,2,2-trichloroacetate

C16H27Cl3O2 — CID 13376975

IUPAC[(Z)-tetradec-9-enyl] 2,2,2-trichloroacetate
SMILESCCCC/C=C\CCCCCCCCOC(=O)C(Cl)(Cl)Cl
InChIInChI=1S/C16H27Cl3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-21-15(20)16(17,18)19/h5-6H,2-4,7-14H2,1H3/b6-5-
InChIKeyXDJPDPXFPHRAHB-WAYWQWQTSA-N
MW357.75 g/mol
LogP6.38
Rot. Bonds12

About [(Z)-tetradec-9-enyl] 2,2,2-trichloroacetate

[(Z)-tetradec-9-enyl] 2,2,2-trichloroacetate (PubChem CID 13376975) has the molecular formula C16H27Cl3O2 and a molecular weight of 357.75 g/mol. Its IUPAC name is [(Z)-tetradec-9-enyl] 2,2,2-trichloroacetate.

Molecular Properties

Compound Name[(Z)-tetradec-9-enyl] 2,2,2-trichloroacetate
PubChem CID13376975
Molecular FormulaC16H27Cl3O2
Molecular Weight357.75 g/mol
Exact Mass356.11
IUPAC Name[(Z)-tetradec-9-enyl] 2,2,2-trichloroacetate
SMILESCCCC/C=C\CCCCCCCCOC(=O)C(Cl)(Cl)Cl
InChIInChI=1S/C16H27Cl3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-21-15(20)16(17,18)19/h5-6H,2-4,7-14H2,1H3/b6-5-
InChIKeyXDJPDPXFPHRAHB-WAYWQWQTSA-N
XLogP6.38
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.75
LogP ≤ 56.38
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

11-Tetradecenyl acetate, (11E)-
CID 5367650
11-Tetradecenyl acetate, (11Z)-
CID 5367692
(Z)-9-Tetradecenyl acetate
CID 5364714
9,12-Tetradecadien-1-ol, 1-acetate, (9E,12Z)-
CID 6436633
(Z)-8-Tetradecen-1-yl acetate
CID 5363518
9-Tetradecen-1-ol, 1-acetate, (9E)-
CID 5363249
(Z,E)-9,12-Tetradecadienyl acetate
CID 5365642
(Z)-10-Tetradecenyl acetate
CID 5363221
12-Tetradecen-1-ol, 1-acetate, (12E)-
CID 5367713
9-Tetradecen-1-ol, acetate
CID 28016
8E-Tetradecenyl acetate
CID 5352893
(E)-Tetradec-12-enyl acetate
CID 5365773

Frequently Asked Questions

What is the IUPAC name of [(Z)-tetradec-9-enyl] 2,2,2-trichloroacetate?
The IUPAC name of [(Z)-tetradec-9-enyl] 2,2,2-trichloroacetate (CID 13376975) is [(Z)-tetradec-9-enyl] 2,2,2-trichloroacetate.
What is the SMILES notation for [(Z)-tetradec-9-enyl] 2,2,2-trichloroacetate?
The canonical SMILES for [(Z)-tetradec-9-enyl] 2,2,2-trichloroacetate is CCCC/C=C\CCCCCCCCOC(=O)C(Cl)(Cl)Cl.
What is the InChIKey of [(Z)-tetradec-9-enyl] 2,2,2-trichloroacetate?
The InChIKey is XDJPDPXFPHRAHB-WAYWQWQTSA-N. The full InChI is InChI=1S/C16H27Cl3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-21-15(20)16(17,18)19/h5-6H,2-4,7-14H2,1H3/b6-5-.
What are the key properties of [(Z)-tetradec-9-enyl] 2,2,2-trichloroacetate?
[(Z)-tetradec-9-enyl] 2,2,2-trichloroacetate has a molecular weight of 357.75 g/mol, XLogP of 6.38, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-tetradec-9-enyl] 2,2,2-trichloroacetate is sourced from PubChem (CID 13376975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).