4,4,4-trifluorobutyl 4-ethylhept-6-enoate

C13H21F3O2 — CID 139332528

IUPAC4,4,4-trifluorobutyl 4-ethylhept-6-enoate
SMILESC=CCC(CC)CCC(=O)OCCCC(F)(F)F
InChIInChI=1S/C13H21F3O2/c1-3-6-11(4-2)7-8-12(17)18-10-5-9-13(14,15)16/h3,11H,1,4-10H2,2H3
InChIKeyQNFLQVPMSWUDFO-UHFFFAOYSA-N
MW266.30 g/mol
LogP4.25
Rot. Bonds9

About 4,4,4-trifluorobutyl 4-ethylhept-6-enoate

4,4,4-trifluorobutyl 4-ethylhept-6-enoate (PubChem CID 139332528) has the molecular formula C13H21F3O2 and a molecular weight of 266.30 g/mol. Its IUPAC name is 4,4,4-trifluorobutyl 4-ethylhept-6-enoate.

Molecular Properties

Compound Name4,4,4-trifluorobutyl 4-ethylhept-6-enoate
PubChem CID139332528
Molecular FormulaC13H21F3O2
Molecular Weight266.30 g/mol
Exact Mass266.15
IUPAC Name4,4,4-trifluorobutyl 4-ethylhept-6-enoate
SMILESC=CCC(CC)CCC(=O)OCCCC(F)(F)F
InChIInChI=1S/C13H21F3O2/c1-3-6-11(4-2)7-8-12(17)18-10-5-9-13(14,15)16/h3,11H,1,4-10H2,2H3
InChIKeyQNFLQVPMSWUDFO-UHFFFAOYSA-N
XLogP4.25
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 54.25
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

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CID 21149847
2,2,2-trifluoroethyl (1S)-cyclohex-3-ene-1-carboxylate
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beta-Citronellol, heptafluorobutyrate
CID 91695202
(1R)-4-Methyl-3-cyclohexene-1beta-carboxylic acid 2,2,2-trifluoroethyl ester
CID 71664763
3-Ethenyl-2,2-difluorohexanoic acid
CID 14088478
Butyl (3S)-3-methyl-7-octenoate
CID 46910864
Ethyl 2-ethenyl-2-fluorohexanoate
CID 71480630
diethyl (7S)-7-ethenyl-2,2,8,8-tetrafluorodec-4-enedioate
CID 162403591
2-Ethylhexyl 4-pentenoate
CID 129658759
Ethyl 3-ethenylhexanoate
CID 10080811
Ethyl 2-ethyl-2-prop-2-enylhexanoate
CID 15311378
Methyl 2-methylhept-6-enoate
CID 17825070

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluorobutyl 4-ethylhept-6-enoate?
The IUPAC name of 4,4,4-trifluorobutyl 4-ethylhept-6-enoate (CID 139332528) is 4,4,4-trifluorobutyl 4-ethylhept-6-enoate.
What is the SMILES notation for 4,4,4-trifluorobutyl 4-ethylhept-6-enoate?
The canonical SMILES for 4,4,4-trifluorobutyl 4-ethylhept-6-enoate is C=CCC(CC)CCC(=O)OCCCC(F)(F)F.
What is the InChIKey of 4,4,4-trifluorobutyl 4-ethylhept-6-enoate?
The InChIKey is QNFLQVPMSWUDFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F3O2/c1-3-6-11(4-2)7-8-12(17)18-10-5-9-13(14,15)16/h3,11H,1,4-10H2,2H3.
What are the key properties of 4,4,4-trifluorobutyl 4-ethylhept-6-enoate?
4,4,4-trifluorobutyl 4-ethylhept-6-enoate has a molecular weight of 266.30 g/mol, XLogP of 4.25, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluorobutyl 4-ethylhept-6-enoate is sourced from PubChem (CID 139332528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).