2-(4-methylcyclohex-3-en-1-yl)propan-2-yl 2,3,4,5,6-pentafluorobenzoate

C17H17F5O2 — CID 91711153

IUPAC2-(4-methylcyclohex-3-en-1-yl)propan-2-yl 2,3,4,5,6-pentafluorobenzoate
SMILESCC1=CCC(C(C)(C)OC(=O)c2c(F)c(F)c(F)c(F)c2F)CC1
InChIInChI=1S/C17H17F5O2/c1-8-4-6-9(7-5-8)17(2,3)24-16(23)10-11(18)13(20)15(22)14(21)12(10)19/h4,9H,5-7H2,1-3H3
InChIKeyJCBVATYWTBSVOR-UHFFFAOYSA-N
MW348.31 g/mol
LogP5.06
Rot. Bonds3

About 2-(4-methylcyclohex-3-en-1-yl)propan-2-yl 2,3,4,5,6-pentafluorobenzoate

2-(4-methylcyclohex-3-en-1-yl)propan-2-yl 2,3,4,5,6-pentafluorobenzoate (PubChem CID 91711153) has the molecular formula C17H17F5O2 and a molecular weight of 348.31 g/mol. Its IUPAC name is 2-(4-methylcyclohex-3-en-1-yl)propan-2-yl 2,3,4,5,6-pentafluorobenzoate.

Molecular Properties

Compound Name2-(4-methylcyclohex-3-en-1-yl)propan-2-yl 2,3,4,5,6-pentafluorobenzoate
PubChem CID91711153
Molecular FormulaC17H17F5O2
Molecular Weight348.31 g/mol
Exact Mass348.11
IUPAC Name2-(4-methylcyclohex-3-en-1-yl)propan-2-yl 2,3,4,5,6-pentafluorobenzoate
SMILESCC1=CCC(C(C)(C)OC(=O)c2c(F)c(F)c(F)c(F)c2F)CC1
InChIInChI=1S/C17H17F5O2/c1-8-4-6-9(7-5-8)17(2,3)24-16(23)10-11(18)13(20)15(22)14(21)12(10)19/h4,9H,5-7H2,1-3H3
InChIKeyJCBVATYWTBSVOR-UHFFFAOYSA-N
XLogP5.06
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.31
LogP ≤ 55.06
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

2-(4-methylcyclohex-3-en-1-yl)propan-2-yl cyclopropanecarboxylate
CID 134301831
2-(4-methylcyclohex-3-en-1-yl)propan-2-yl 4-methoxybenzoate
CID 154628440
2-(4-methylcyclohex-3-en-1-yl)propan-2-yl (E)-2-methylbut-2-enoate
CID 91754109
1-O-methyl 4-O-[2-[(1S)-4-methylcyclohex-3-en-1-yl]propan-2-yl] butanedioate
CID 101137295
2-[(1S)-4-methylcyclohex-3-en-1-yl]propan-2-yl (E)-3-phenylprop-2-enoate
CID 20838599
2-(4-methylcyclohex-3-en-1-yl)propan-2-yl formate
CID 16537
S-[2-(4-methylcyclohex-3-en-1-yl)propan-2-yl] ethanethioate
CID 142090009
2-(4-methylcyclohex-3-en-1-yl)propan-2-ol
CID 23186359
2-[2-(4-methylcyclohex-3-en-1-yl)propan-2-yloxy]ethanol
CID 3016990
2-piperidin-1-ium-4-ylpropan-2-yl 4-methylcyclohex-3-ene-1-carboxylate
CID 167314873
[8-(2-acetyloxypropan-2-yl)-1,5,11-trimethyl-15-oxabicyclo[12.1.0]pentadeca-4,10-dien-3-yl] acetate
CID 74051418
ethane;2-(4-methylcyclohex-3-en-1-yl)propan-2-ol
CID 145316988

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylcyclohex-3-en-1-yl)propan-2-yl 2,3,4,5,6-pentafluorobenzoate?
The IUPAC name of 2-(4-methylcyclohex-3-en-1-yl)propan-2-yl 2,3,4,5,6-pentafluorobenzoate (CID 91711153) is 2-(4-methylcyclohex-3-en-1-yl)propan-2-yl 2,3,4,5,6-pentafluorobenzoate.
What is the SMILES notation for 2-(4-methylcyclohex-3-en-1-yl)propan-2-yl 2,3,4,5,6-pentafluorobenzoate?
The canonical SMILES for 2-(4-methylcyclohex-3-en-1-yl)propan-2-yl 2,3,4,5,6-pentafluorobenzoate is CC1=CCC(C(C)(C)OC(=O)c2c(F)c(F)c(F)c(F)c2F)CC1.
What is the InChIKey of 2-(4-methylcyclohex-3-en-1-yl)propan-2-yl 2,3,4,5,6-pentafluorobenzoate?
The InChIKey is JCBVATYWTBSVOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F5O2/c1-8-4-6-9(7-5-8)17(2,3)24-16(23)10-11(18)13(20)15(22)14(21)12(10)19/h4,9H,5-7H2,1-3H3.
What are the key properties of 2-(4-methylcyclohex-3-en-1-yl)propan-2-yl 2,3,4,5,6-pentafluorobenzoate?
2-(4-methylcyclohex-3-en-1-yl)propan-2-yl 2,3,4,5,6-pentafluorobenzoate has a molecular weight of 348.31 g/mol, XLogP of 5.06, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylcyclohex-3-en-1-yl)propan-2-yl 2,3,4,5,6-pentafluorobenzoate is sourced from PubChem (CID 91711153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).