6-methylheptyl 2,2,2-trifluoroacetate

C10H17F3O2 — CID 19011414

IUPAC6-methylheptyl 2,2,2-trifluoroacetate
SMILESCC(C)CCCCCOC(=O)C(F)(F)F
InChIInChI=1S/C10H17F3O2/c1-8(2)6-4-3-5-7-15-9(14)10(11,12)13/h8H,3-7H2,1-2H3
InChIKeyBLNKJVPZRXADSA-UHFFFAOYSA-N
MW226.24 g/mol
LogP3.31
Rot. Bonds6

About 6-methylheptyl 2,2,2-trifluoroacetate

6-methylheptyl 2,2,2-trifluoroacetate (PubChem CID 19011414) has the molecular formula C10H17F3O2 and a molecular weight of 226.24 g/mol. Its IUPAC name is 6-methylheptyl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name6-methylheptyl 2,2,2-trifluoroacetate
PubChem CID19011414
Molecular FormulaC10H17F3O2
Molecular Weight226.24 g/mol
Exact Mass226.12
IUPAC Name6-methylheptyl 2,2,2-trifluoroacetate
SMILESCC(C)CCCCCOC(=O)C(F)(F)F
InChIInChI=1S/C10H17F3O2/c1-8(2)6-4-3-5-7-15-9(14)10(11,12)13/h8H,3-7H2,1-2H3
InChIKeyBLNKJVPZRXADSA-UHFFFAOYSA-N
XLogP3.31
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.24
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-Octanol, 3,7-dimethyl-, 1-acetate
CID 30249
Acetic acid, isooctyl ester
CID 169321
1-Nonanol, 2,4,6,8-tetramethyl-, 1-acetate
CID 111442
Acetic acid, isononyl ester
CID 162413
Isononyl propionate
CID 103310
Acetic acid, isotridecyl ester
CID 112239
Decyl trifluoroacetate
CID 520628
Heptyl trifluoroacetate
CID 6428476
Dodecyl trifluoroacetate
CID 6428482
10-Methyldodecyl acetate
CID 15571325
3,7-Dimethyloctyl ethanoate
CID 57718417
2-Methylheptyl propanoate
CID 6428912

Frequently Asked Questions

What is the IUPAC name of 6-methylheptyl 2,2,2-trifluoroacetate?
The IUPAC name of 6-methylheptyl 2,2,2-trifluoroacetate (CID 19011414) is 6-methylheptyl 2,2,2-trifluoroacetate.
What is the SMILES notation for 6-methylheptyl 2,2,2-trifluoroacetate?
The canonical SMILES for 6-methylheptyl 2,2,2-trifluoroacetate is CC(C)CCCCCOC(=O)C(F)(F)F.
What is the InChIKey of 6-methylheptyl 2,2,2-trifluoroacetate?
The InChIKey is BLNKJVPZRXADSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F3O2/c1-8(2)6-4-3-5-7-15-9(14)10(11,12)13/h8H,3-7H2,1-2H3.
What are the key properties of 6-methylheptyl 2,2,2-trifluoroacetate?
6-methylheptyl 2,2,2-trifluoroacetate has a molecular weight of 226.24 g/mol, XLogP of 3.31, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methylheptyl 2,2,2-trifluoroacetate is sourced from PubChem (CID 19011414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).