pentyl 2-tert-butyl-4-methyl-2-(trifluoromethyl)pent-3-enoate

C16H27F3O2 — CID 89361312

IUPACpentyl 2-tert-butyl-4-methyl-2-(trifluoromethyl)pent-3-enoate
SMILESCCCCCOC(=O)C(C=C(C)C)(C(C)(C)C)C(F)(F)F
InChIInChI=1S/C16H27F3O2/c1-7-8-9-10-21-13(20)15(11-12(2)3,14(4,5)6)16(17,18)19/h11H,7-10H2,1-6H3
InChIKeyQXMVUIZZXVYRAK-UHFFFAOYSA-N
MW308.38 g/mol
LogP5.28
Rot. Bonds6

About pentyl 2-tert-butyl-4-methyl-2-(trifluoromethyl)pent-3-enoate

pentyl 2-tert-butyl-4-methyl-2-(trifluoromethyl)pent-3-enoate (PubChem CID 89361312) has the molecular formula C16H27F3O2 and a molecular weight of 308.38 g/mol. Its IUPAC name is pentyl 2-tert-butyl-4-methyl-2-(trifluoromethyl)pent-3-enoate.

Molecular Properties

Compound Namepentyl 2-tert-butyl-4-methyl-2-(trifluoromethyl)pent-3-enoate
PubChem CID89361312
Molecular FormulaC16H27F3O2
Molecular Weight308.38 g/mol
Exact Mass308.20
IUPAC Namepentyl 2-tert-butyl-4-methyl-2-(trifluoromethyl)pent-3-enoate
SMILESCCCCCOC(=O)C(C=C(C)C)(C(C)(C)C)C(F)(F)F
InChIInChI=1S/C16H27F3O2/c1-7-8-9-10-21-13(20)15(11-12(2)3,14(4,5)6)16(17,18)19/h11H,7-10H2,1-6H3
InChIKeyQXMVUIZZXVYRAK-UHFFFAOYSA-N
XLogP5.28
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.38
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

pentyl 2-methyl-2-(trifluoromethyl)butanoate
CID 59126240
decyl 2,2,3,3,3-pentafluoropropanoate
CID 536957
dihexyl 2,2-difluoropropanedioate
CID 154336764
tricosyl 2,2,2-trifluoroacetate
CID 14574257
tetracosyl 2,2,2-trifluoroacetate
CID 91692950
octyl 2,2,2-trifluoroacetate
CID 520219
dipentyl 2,2,3,3-tetramethylbutanedioate
CID 151610972
pentyl 2,2,3,3,4,4,4-heptafluorobutanoate
CID 521107
heptadecyl 2,2-dimethylpropanoate
CID 568514
1-O-heptadecyl 3-O-undecyl 2,2-dimethylpropanedioate
CID 91714586
1-O-pentadecyl 3-O-pentyl 2,2-dimethylpropanedioate
CID 91733314
1-O-octyl 3-O-undecyl 2,2-dimethylpropanedioate
CID 91714605

Frequently Asked Questions

What is the IUPAC name of pentyl 2-tert-butyl-4-methyl-2-(trifluoromethyl)pent-3-enoate?
The IUPAC name of pentyl 2-tert-butyl-4-methyl-2-(trifluoromethyl)pent-3-enoate (CID 89361312) is pentyl 2-tert-butyl-4-methyl-2-(trifluoromethyl)pent-3-enoate.
What is the SMILES notation for pentyl 2-tert-butyl-4-methyl-2-(trifluoromethyl)pent-3-enoate?
The canonical SMILES for pentyl 2-tert-butyl-4-methyl-2-(trifluoromethyl)pent-3-enoate is CCCCCOC(=O)C(C=C(C)C)(C(C)(C)C)C(F)(F)F.
What is the InChIKey of pentyl 2-tert-butyl-4-methyl-2-(trifluoromethyl)pent-3-enoate?
The InChIKey is QXMVUIZZXVYRAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27F3O2/c1-7-8-9-10-21-13(20)15(11-12(2)3,14(4,5)6)16(17,18)19/h11H,7-10H2,1-6H3.
What are the key properties of pentyl 2-tert-butyl-4-methyl-2-(trifluoromethyl)pent-3-enoate?
pentyl 2-tert-butyl-4-methyl-2-(trifluoromethyl)pent-3-enoate has a molecular weight of 308.38 g/mol, XLogP of 5.28, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 2-tert-butyl-4-methyl-2-(trifluoromethyl)pent-3-enoate is sourced from PubChem (CID 89361312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).