1-O-ethyl 6-O-(2,2,2-trifluoroethyl) (2Z,4E)-2-cyclohexylhexa-2,4-dienedioate

C16H21F3O4 — CID 138965631

IUPAC1-O-ethyl 6-O-(2,2,2-trifluoroethyl) (2Z,4E)-2-cyclohexylhexa-2,4-dienedioate
SMILESCCOC(=O)/C(=C\C=C\C(=O)OCC(F)(F)F)C1CCCCC1
InChIInChI=1S/C16H21F3O4/c1-2-22-15(21)13(12-7-4-3-5-8-12)9-6-10-14(20)23-11-16(17,18)19/h6,9-10,12H,2-5,7-8,11H2,1H3/b10-6+,13-9-
InChIKeyFPEBYEVHWXRUCB-ONRCZQTBSA-N
MW334.33 g/mol
LogP3.72
Rot. Bonds6

About 1-O-ethyl 6-O-(2,2,2-trifluoroethyl) (2Z,4E)-2-cyclohexylhexa-2,4-dienedioate

1-O-ethyl 6-O-(2,2,2-trifluoroethyl) (2Z,4E)-2-cyclohexylhexa-2,4-dienedioate (PubChem CID 138965631) has the molecular formula C16H21F3O4 and a molecular weight of 334.33 g/mol. Its IUPAC name is 1-O-ethyl 6-O-(2,2,2-trifluoroethyl) (2Z,4E)-2-cyclohexylhexa-2,4-dienedioate.

Molecular Properties

Compound Name1-O-ethyl 6-O-(2,2,2-trifluoroethyl) (2Z,4E)-2-cyclohexylhexa-2,4-dienedioate
PubChem CID138965631
Molecular FormulaC16H21F3O4
Molecular Weight334.33 g/mol
Exact Mass334.14
IUPAC Name1-O-ethyl 6-O-(2,2,2-trifluoroethyl) (2Z,4E)-2-cyclohexylhexa-2,4-dienedioate
SMILESCCOC(=O)/C(=C\C=C\C(=O)OCC(F)(F)F)C1CCCCC1
InChIInChI=1S/C16H21F3O4/c1-2-22-15(21)13(12-7-4-3-5-8-12)9-6-10-14(20)23-11-16(17,18)19/h6,9-10,12H,2-5,7-8,11H2,1H3/b10-6+,13-9-
InChIKeyFPEBYEVHWXRUCB-ONRCZQTBSA-N
XLogP3.72
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.33
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

4,4-Difluororetinyl palmitate
CID 6439883
Diethyl 4-(1,1-difluorodecyl)cyclohexa-1,4-diene-1,2-dicarboxylate
CID 135010775
ethyl 2-[(E)-3-oxo-3-(2,2,2-trifluoroethoxy)prop-1-enyl]cyclohexene-1-carboxylate
CID 138965632
ethyl (E)-5,5-difluoro-5-(2-oxocyclohexyl)pent-2-enoate
CID 168301373
dimethyl (Z)-2-cyclohexylbut-2-enedioate
CID 13005768
diethyl (Z)-2-(cyclohexylmethyl)but-2-enedioate
CID 12644236
Cyclohexene-1,4-dicarboxylic acid dibutyl ester
CID 67041183
diethyl (E)-2-cyclohexyl-3-fluorobut-2-enedioate
CID 10016073
diethyl (Z)-4-butyl-2,5,5-trifluorohex-2-enedioate
CID 10662716
3,3,5,5,6,6,7,7,9,9,10,10,10-Tridecafluorodecyl bicyclo[2.2.1]hepta-2,5-diene-2-carboxylate
CID 57628943
2,2,3,3,5,5,6,6,7,7,9,9,9-Tridecafluorononyl bicyclo[2.2.1]hepta-2,5-diene-2-carboxylate
CID 57629057
2,2,3,3,5,5,6,6,7,7,9,9-Dodecafluorononyl bicyclo[2.2.1]hepta-2,5-diene-2-carboxylate
CID 57629060

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 6-O-(2,2,2-trifluoroethyl) (2Z,4E)-2-cyclohexylhexa-2,4-dienedioate?
The IUPAC name of 1-O-ethyl 6-O-(2,2,2-trifluoroethyl) (2Z,4E)-2-cyclohexylhexa-2,4-dienedioate (CID 138965631) is 1-O-ethyl 6-O-(2,2,2-trifluoroethyl) (2Z,4E)-2-cyclohexylhexa-2,4-dienedioate.
What is the SMILES notation for 1-O-ethyl 6-O-(2,2,2-trifluoroethyl) (2Z,4E)-2-cyclohexylhexa-2,4-dienedioate?
The canonical SMILES for 1-O-ethyl 6-O-(2,2,2-trifluoroethyl) (2Z,4E)-2-cyclohexylhexa-2,4-dienedioate is CCOC(=O)/C(=C\C=C\C(=O)OCC(F)(F)F)C1CCCCC1.
What is the InChIKey of 1-O-ethyl 6-O-(2,2,2-trifluoroethyl) (2Z,4E)-2-cyclohexylhexa-2,4-dienedioate?
The InChIKey is FPEBYEVHWXRUCB-ONRCZQTBSA-N. The full InChI is InChI=1S/C16H21F3O4/c1-2-22-15(21)13(12-7-4-3-5-8-12)9-6-10-14(20)23-11-16(17,18)19/h6,9-10,12H,2-5,7-8,11H2,1H3/b10-6+,13-9-.
What are the key properties of 1-O-ethyl 6-O-(2,2,2-trifluoroethyl) (2Z,4E)-2-cyclohexylhexa-2,4-dienedioate?
1-O-ethyl 6-O-(2,2,2-trifluoroethyl) (2Z,4E)-2-cyclohexylhexa-2,4-dienedioate has a molecular weight of 334.33 g/mol, XLogP of 3.72, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 6-O-(2,2,2-trifluoroethyl) (2Z,4E)-2-cyclohexylhexa-2,4-dienedioate is sourced from PubChem (CID 138965631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).