3-O-(fluoromethyl) 1-O-(2-prop-2-enoyloxyethyl) cyclohexa-3,5-diene-1,3-dicarboxylate

C14H15FO6 — CID 18341888

IUPAC3-O-(fluoromethyl) 1-O-(2-prop-2-enoyloxyethyl) cyclohexa-3,5-diene-1,3-dicarboxylate
SMILESC=CC(=O)OCCOC(=O)C1C=CC=C(C(=O)OCF)C1
InChIInChI=1S/C14H15FO6/c1-2-12(16)19-6-7-20-13(17)10-4-3-5-11(8-10)14(18)21-9-15/h2-5,10H,1,6-9H2
InChIKeyNSNWIBURMXLHKD-UHFFFAOYSA-N
MW298.27 g/mol
LogP1.23
Rot. Bonds7

About 3-O-(fluoromethyl) 1-O-(2-prop-2-enoyloxyethyl) cyclohexa-3,5-diene-1,3-dicarboxylate

3-O-(fluoromethyl) 1-O-(2-prop-2-enoyloxyethyl) cyclohexa-3,5-diene-1,3-dicarboxylate (PubChem CID 18341888) has the molecular formula C14H15FO6 and a molecular weight of 298.27 g/mol. Its IUPAC name is 3-O-(fluoromethyl) 1-O-(2-prop-2-enoyloxyethyl) cyclohexa-3,5-diene-1,3-dicarboxylate.

Molecular Properties

Compound Name3-O-(fluoromethyl) 1-O-(2-prop-2-enoyloxyethyl) cyclohexa-3,5-diene-1,3-dicarboxylate
PubChem CID18341888
Molecular FormulaC14H15FO6
Molecular Weight298.27 g/mol
Exact Mass298.09
IUPAC Name3-O-(fluoromethyl) 1-O-(2-prop-2-enoyloxyethyl) cyclohexa-3,5-diene-1,3-dicarboxylate
SMILESC=CC(=O)OCCOC(=O)C1C=CC=C(C(=O)OCF)C1
InChIInChI=1S/C14H15FO6/c1-2-12(16)19-6-7-20-13(17)10-4-3-5-11(8-10)14(18)21-9-15/h2-5,10H,1,6-9H2
InChIKeyNSNWIBURMXLHKD-UHFFFAOYSA-N
XLogP1.23
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.27
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-O-ethyl 1-O-(trifluoromethyl) 2-fluoro-1-methylcyclohexa-3,5-diene-1,3-dicarboxylate
CID 175238767
1-O-ethyl 3-O-methyl (3R)-cyclobutene-1,3-dicarboxylate
CID 135075371
Trimethyl cyclohexa-1,5-diene-1,2,4-tricarboxylate
CID 68382541
Methyl 3-(5-hexa-2,4-dienylidene-2-oxopyran-3-yl)propanoate
CID 85222753
trimethyl (4S)-cyclohexa-1,5-diene-1,2,4-tricarboxylate
CID 121367125
triethyl (4S)-cyclohexa-1,5-diene-1,2,4-tricarboxylate
CID 121367126
1-O,2-O-diethyl 4-O-methyl (4S)-cyclohexa-1,5-diene-1,2,4-tricarboxylate
CID 129163844
Tris(4-ethenoxybutyl) cyclohexa-1,3-diene-1,3,5-tricarboxylate
CID 138546326
Ethyl 5-methyl-5-methylperoxycarbonylcyclohexa-1,3-diene-1-carboxylate
CID 149838195
Diethyl 3-ethyl-2-prop-2-enylidenepentanedioate
CID 151155273
Dimethyl 5-[(2-methylpropan-2-yl)oxymethyl]cyclohexa-1,5-diene-1,3-dicarboxylate
CID 156452543
methyl 3-[(5E)-5-[(2E,4E)-hexa-2,4-dienylidene]-2-oxopyran-3-yl]propanoate
CID 10659144

Frequently Asked Questions

What is the IUPAC name of 3-O-(fluoromethyl) 1-O-(2-prop-2-enoyloxyethyl) cyclohexa-3,5-diene-1,3-dicarboxylate?
The IUPAC name of 3-O-(fluoromethyl) 1-O-(2-prop-2-enoyloxyethyl) cyclohexa-3,5-diene-1,3-dicarboxylate (CID 18341888) is 3-O-(fluoromethyl) 1-O-(2-prop-2-enoyloxyethyl) cyclohexa-3,5-diene-1,3-dicarboxylate.
What is the SMILES notation for 3-O-(fluoromethyl) 1-O-(2-prop-2-enoyloxyethyl) cyclohexa-3,5-diene-1,3-dicarboxylate?
The canonical SMILES for 3-O-(fluoromethyl) 1-O-(2-prop-2-enoyloxyethyl) cyclohexa-3,5-diene-1,3-dicarboxylate is C=CC(=O)OCCOC(=O)C1C=CC=C(C(=O)OCF)C1.
What is the InChIKey of 3-O-(fluoromethyl) 1-O-(2-prop-2-enoyloxyethyl) cyclohexa-3,5-diene-1,3-dicarboxylate?
The InChIKey is NSNWIBURMXLHKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FO6/c1-2-12(16)19-6-7-20-13(17)10-4-3-5-11(8-10)14(18)21-9-15/h2-5,10H,1,6-9H2.
What are the key properties of 3-O-(fluoromethyl) 1-O-(2-prop-2-enoyloxyethyl) cyclohexa-3,5-diene-1,3-dicarboxylate?
3-O-(fluoromethyl) 1-O-(2-prop-2-enoyloxyethyl) cyclohexa-3,5-diene-1,3-dicarboxylate has a molecular weight of 298.27 g/mol, XLogP of 1.23, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-(fluoromethyl) 1-O-(2-prop-2-enoyloxyethyl) cyclohexa-3,5-diene-1,3-dicarboxylate is sourced from PubChem (CID 18341888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).