ethyl 1-(fluoromethyl)-4-methylcyclohex-3-ene-1-carboxylate

C11H17FO2 — CID 144944683

IUPACethyl 1-(fluoromethyl)-4-methylcyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)C1(CF)CC=C(C)CC1
InChIInChI=1S/C11H17FO2/c1-3-14-10(13)11(8-12)6-4-9(2)5-7-11/h4H,3,5-8H2,1-2H3
InChIKeyCCBDPMSKXAZMGN-UHFFFAOYSA-N
MW200.25 g/mol
LogP2.64
Rot. Bonds3

About ethyl 1-(fluoromethyl)-4-methylcyclohex-3-ene-1-carboxylate

ethyl 1-(fluoromethyl)-4-methylcyclohex-3-ene-1-carboxylate (PubChem CID 144944683) has the molecular formula C11H17FO2 and a molecular weight of 200.25 g/mol. Its IUPAC name is ethyl 1-(fluoromethyl)-4-methylcyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-(fluoromethyl)-4-methylcyclohex-3-ene-1-carboxylate
PubChem CID144944683
Molecular FormulaC11H17FO2
Molecular Weight200.25 g/mol
Exact Mass200.12
IUPAC Nameethyl 1-(fluoromethyl)-4-methylcyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)C1(CF)CC=C(C)CC1
InChIInChI=1S/C11H17FO2/c1-3-14-10(13)11(8-12)6-4-9(2)5-7-11/h4H,3,5-8H2,1-2H3
InChIKeyCCBDPMSKXAZMGN-UHFFFAOYSA-N
XLogP2.64
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.25
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Hexanoic acid, 3,7-dimethyl-6-octen-1-yl ester
CID 114416
Citronellyl valerate
CID 61416
Ethyl 2-ethyl-6,6-dimethylcyclohex-2-ene-1-carboxylate
CID 93847
3-Cyclohexene-1-carboxylic acid, 1,4-dimethyl-, methyl ester
CID 100881
2-Cyclohexene-1-carboxylic acid, 2,6,6-trimethyl-, methyl ester
CID 119800
Methyl 1-methyl-3-(4-methyl-3-pentenyl)-3-cyclohexene-1-carboxylate
CID 103426
3-Cyclopentene-1-acetic acid, 2,2,3-trimethyl-, ethyl ester
CID 21156141
3-Cyclohexene-1-carboxylic acid, 1-methyl-4-(4-methyl-3-penten-1-yl)-, methyl ester
CID 89480
3-Cyclohexene-1-carboxylic acid, 2-ethylhexyl ester
CID 112639
Methyl 4-methyl-3-cyclohexene-1-carboxylate
CID 224855
Ethyl 1-methylcyclohex-2-ene-1-carboxylate
CID 129762183
Ethyl 4-methylcyclohex-3-ene-1-carboxylate
CID 14066614

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(fluoromethyl)-4-methylcyclohex-3-ene-1-carboxylate?
The IUPAC name of ethyl 1-(fluoromethyl)-4-methylcyclohex-3-ene-1-carboxylate (CID 144944683) is ethyl 1-(fluoromethyl)-4-methylcyclohex-3-ene-1-carboxylate.
What is the SMILES notation for ethyl 1-(fluoromethyl)-4-methylcyclohex-3-ene-1-carboxylate?
The canonical SMILES for ethyl 1-(fluoromethyl)-4-methylcyclohex-3-ene-1-carboxylate is CCOC(=O)C1(CF)CC=C(C)CC1.
What is the InChIKey of ethyl 1-(fluoromethyl)-4-methylcyclohex-3-ene-1-carboxylate?
The InChIKey is CCBDPMSKXAZMGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17FO2/c1-3-14-10(13)11(8-12)6-4-9(2)5-7-11/h4H,3,5-8H2,1-2H3.
What are the key properties of ethyl 1-(fluoromethyl)-4-methylcyclohex-3-ene-1-carboxylate?
ethyl 1-(fluoromethyl)-4-methylcyclohex-3-ene-1-carboxylate has a molecular weight of 200.25 g/mol, XLogP of 2.64, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(fluoromethyl)-4-methylcyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 144944683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).