3,7-dimethyloct-6-enyl 2,3,4,5,6-pentafluorobenzoate

C17H19F5O2 — CID 91731951

IUPAC3,7-dimethyloct-6-enyl 2,3,4,5,6-pentafluorobenzoate
SMILESCC(C)=CCCC(C)CCOC(=O)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C17H19F5O2/c1-9(2)5-4-6-10(3)7-8-24-17(23)11-12(18)14(20)16(22)15(21)13(11)19/h5,10H,4,6-8H2,1-3H3
InChIKeyQDATXLSCTYMETC-UHFFFAOYSA-N
MW350.33 g/mol
LogP5.31
Rot. Bonds7

About 3,7-dimethyloct-6-enyl 2,3,4,5,6-pentafluorobenzoate

3,7-dimethyloct-6-enyl 2,3,4,5,6-pentafluorobenzoate (PubChem CID 91731951) has the molecular formula C17H19F5O2 and a molecular weight of 350.33 g/mol. Its IUPAC name is 3,7-dimethyloct-6-enyl 2,3,4,5,6-pentafluorobenzoate.

Molecular Properties

Compound Name3,7-dimethyloct-6-enyl 2,3,4,5,6-pentafluorobenzoate
PubChem CID91731951
Molecular FormulaC17H19F5O2
Molecular Weight350.33 g/mol
Exact Mass350.13
IUPAC Name3,7-dimethyloct-6-enyl 2,3,4,5,6-pentafluorobenzoate
SMILESCC(C)=CCCC(C)CCOC(=O)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C17H19F5O2/c1-9(2)5-4-6-10(3)7-8-24-17(23)11-12(18)14(20)16(22)15(21)13(11)19/h5,10H,4,6-8H2,1-3H3
InChIKeyQDATXLSCTYMETC-UHFFFAOYSA-N
XLogP5.31
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.33
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[(3R)-3,7-dimethyloct-6-enyl] 2-methylpropanoate
CID 24884268
3,7-dimethyloct-6-enyl 3,7-dimethyloct-6-enoate
CID 3086155
3,7-dimethyloct-6-enyl 2-hydroxypropanoate
CID 15413263
[(3R)-3,7-dimethyloct-6-enyl] butanoate
CID 23616651
3,7-dimethyloct-6-enyl 3-methylbut-3-enoate
CID 21156119
carbonic acid;3,7-dimethyloct-6-enyl prop-2-enoate
CID 174517653
[(3R)-3,7-dimethyloct-6-enyl] (5S)-3-hydroxy-5,9-dimethyldec-8-enoate
CID 166747683
1-O-(3,7-dimethyloct-6-enyl) 6-O-(2-methylpropyl) hexanedioate
CID 91713676
1-O-butyl 4-O-(3,7-dimethyloct-6-enyl) butanedioate
CID 91701782
3,7-dimethyloct-6-enyl (2S)-2-acetamido-5-amino-5-oxopentanoate
CID 21310250
3,7-dimethyloct-6-enyl benzoate;2-(3,7-dimethyloct-6-enyl)benzoic acid
CID 175955108
[(3S)-3,7-dimethyloct-6-enyl] (E)-3-phenylprop-2-enoate
CID 86310523

Frequently Asked Questions

What is the IUPAC name of 3,7-dimethyloct-6-enyl 2,3,4,5,6-pentafluorobenzoate?
The IUPAC name of 3,7-dimethyloct-6-enyl 2,3,4,5,6-pentafluorobenzoate (CID 91731951) is 3,7-dimethyloct-6-enyl 2,3,4,5,6-pentafluorobenzoate.
What is the SMILES notation for 3,7-dimethyloct-6-enyl 2,3,4,5,6-pentafluorobenzoate?
The canonical SMILES for 3,7-dimethyloct-6-enyl 2,3,4,5,6-pentafluorobenzoate is CC(C)=CCCC(C)CCOC(=O)c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 3,7-dimethyloct-6-enyl 2,3,4,5,6-pentafluorobenzoate?
The InChIKey is QDATXLSCTYMETC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F5O2/c1-9(2)5-4-6-10(3)7-8-24-17(23)11-12(18)14(20)16(22)15(21)13(11)19/h5,10H,4,6-8H2,1-3H3.
What are the key properties of 3,7-dimethyloct-6-enyl 2,3,4,5,6-pentafluorobenzoate?
3,7-dimethyloct-6-enyl 2,3,4,5,6-pentafluorobenzoate has a molecular weight of 350.33 g/mol, XLogP of 5.31, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethyloct-6-enyl 2,3,4,5,6-pentafluorobenzoate is sourced from PubChem (CID 91731951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).