(3,3,3-trifluoro-2,2-dimethylpropyl) 2-methylhept-5-enoate

C13H21F3O2 — CID 175446746

IUPAC(3,3,3-trifluoro-2,2-dimethylpropyl) 2-methylhept-5-enoate
SMILESCC=CCCC(C)C(=O)OCC(C)(C)C(F)(F)F
InChIInChI=1S/C13H21F3O2/c1-5-6-7-8-10(2)11(17)18-9-12(3,4)13(14,15)16/h5-6,10H,7-9H2,1-4H3
InChIKeySPTYVFUGAVSIBJ-UHFFFAOYSA-N
MW266.30 g/mol
LogP4.11
Rot. Bonds6

About (3,3,3-trifluoro-2,2-dimethylpropyl) 2-methylhept-5-enoate

(3,3,3-trifluoro-2,2-dimethylpropyl) 2-methylhept-5-enoate (PubChem CID 175446746) has the molecular formula C13H21F3O2 and a molecular weight of 266.30 g/mol. Its IUPAC name is (3,3,3-trifluoro-2,2-dimethylpropyl) 2-methylhept-5-enoate.

Molecular Properties

Compound Name(3,3,3-trifluoro-2,2-dimethylpropyl) 2-methylhept-5-enoate
PubChem CID175446746
Molecular FormulaC13H21F3O2
Molecular Weight266.30 g/mol
Exact Mass266.15
IUPAC Name(3,3,3-trifluoro-2,2-dimethylpropyl) 2-methylhept-5-enoate
SMILESCC=CCCC(C)C(=O)OCC(C)(C)C(F)(F)F
InChIInChI=1S/C13H21F3O2/c1-5-6-7-8-10(2)11(17)18-9-12(3,4)13(14,15)16/h5-6,10H,7-9H2,1-4H3
InChIKeySPTYVFUGAVSIBJ-UHFFFAOYSA-N
XLogP4.11
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3,3,3-trifluoro-2,2-dimethylpropyl) 2-methylhept-5-enoate?
The IUPAC name of (3,3,3-trifluoro-2,2-dimethylpropyl) 2-methylhept-5-enoate (CID 175446746) is (3,3,3-trifluoro-2,2-dimethylpropyl) 2-methylhept-5-enoate.
What is the SMILES notation for (3,3,3-trifluoro-2,2-dimethylpropyl) 2-methylhept-5-enoate?
The canonical SMILES for (3,3,3-trifluoro-2,2-dimethylpropyl) 2-methylhept-5-enoate is CC=CCCC(C)C(=O)OCC(C)(C)C(F)(F)F.
What is the InChIKey of (3,3,3-trifluoro-2,2-dimethylpropyl) 2-methylhept-5-enoate?
The InChIKey is SPTYVFUGAVSIBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F3O2/c1-5-6-7-8-10(2)11(17)18-9-12(3,4)13(14,15)16/h5-6,10H,7-9H2,1-4H3.
What are the key properties of (3,3,3-trifluoro-2,2-dimethylpropyl) 2-methylhept-5-enoate?
(3,3,3-trifluoro-2,2-dimethylpropyl) 2-methylhept-5-enoate has a molecular weight of 266.30 g/mol, XLogP of 4.11, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3,3-trifluoro-2,2-dimethylpropyl) 2-methylhept-5-enoate is sourced from PubChem (CID 175446746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).