[(7E)-4,8,12-trimethyltrideca-3,7,11-trienyl] 2,2,2-trichloroacetate

C18H27Cl3O2 — CID 122506454

IUPAC[(7E)-4,8,12-trimethyltrideca-3,7,11-trienyl] 2,2,2-trichloroacetate
SMILESCC(C)=CCC/C(C)=C/CCC(C)=CCCOC(=O)C(Cl)(Cl)Cl
InChIInChI=1S/C18H27Cl3O2/c1-14(2)8-5-9-15(3)10-6-11-16(4)12-7-13-23-17(22)18(19,20)21/h8,10,12H,5-7,9,11,13H2,1-4H3/b15-10+,16-12?
InChIKeyNGEAWAIMPGJWAV-AJXWQLJOSA-N
MW381.77 g/mol
LogP6.71
Rot. Bonds9

About [(7E)-4,8,12-trimethyltrideca-3,7,11-trienyl] 2,2,2-trichloroacetate

[(7E)-4,8,12-trimethyltrideca-3,7,11-trienyl] 2,2,2-trichloroacetate (PubChem CID 122506454) has the molecular formula C18H27Cl3O2 and a molecular weight of 381.77 g/mol. Its IUPAC name is [(7E)-4,8,12-trimethyltrideca-3,7,11-trienyl] 2,2,2-trichloroacetate.

Molecular Properties

Compound Name[(7E)-4,8,12-trimethyltrideca-3,7,11-trienyl] 2,2,2-trichloroacetate
PubChem CID122506454
Molecular FormulaC18H27Cl3O2
Molecular Weight381.77 g/mol
Exact Mass380.11
IUPAC Name[(7E)-4,8,12-trimethyltrideca-3,7,11-trienyl] 2,2,2-trichloroacetate
SMILESCC(C)=CCC/C(C)=C/CCC(C)=CCCOC(=O)C(Cl)(Cl)Cl
InChIInChI=1S/C18H27Cl3O2/c1-14(2)8-5-9-15(3)10-6-11-16(4)12-7-13-23-17(22)18(19,20)21/h8,10,12H,5-7,9,11,13H2,1-4H3/b15-10+,16-12?
InChIKeyNGEAWAIMPGJWAV-AJXWQLJOSA-N
XLogP6.71
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.77
LogP ≤ 56.71
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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Frequently Asked Questions

What is the IUPAC name of [(7E)-4,8,12-trimethyltrideca-3,7,11-trienyl] 2,2,2-trichloroacetate?
The IUPAC name of [(7E)-4,8,12-trimethyltrideca-3,7,11-trienyl] 2,2,2-trichloroacetate (CID 122506454) is [(7E)-4,8,12-trimethyltrideca-3,7,11-trienyl] 2,2,2-trichloroacetate.
What is the SMILES notation for [(7E)-4,8,12-trimethyltrideca-3,7,11-trienyl] 2,2,2-trichloroacetate?
The canonical SMILES for [(7E)-4,8,12-trimethyltrideca-3,7,11-trienyl] 2,2,2-trichloroacetate is CC(C)=CCC/C(C)=C/CCC(C)=CCCOC(=O)C(Cl)(Cl)Cl.
What is the InChIKey of [(7E)-4,8,12-trimethyltrideca-3,7,11-trienyl] 2,2,2-trichloroacetate?
The InChIKey is NGEAWAIMPGJWAV-AJXWQLJOSA-N. The full InChI is InChI=1S/C18H27Cl3O2/c1-14(2)8-5-9-15(3)10-6-11-16(4)12-7-13-23-17(22)18(19,20)21/h8,10,12H,5-7,9,11,13H2,1-4H3/b15-10+,16-12?.
What are the key properties of [(7E)-4,8,12-trimethyltrideca-3,7,11-trienyl] 2,2,2-trichloroacetate?
[(7E)-4,8,12-trimethyltrideca-3,7,11-trienyl] 2,2,2-trichloroacetate has a molecular weight of 381.77 g/mol, XLogP of 6.71, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(7E)-4,8,12-trimethyltrideca-3,7,11-trienyl] 2,2,2-trichloroacetate is sourced from PubChem (CID 122506454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).