ethyl 4-fluorocyclohex-3-ene-1-carboxylate

C9H13FO2 — CID 23443580

IUPACethyl 4-fluorocyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)C1CC=C(F)CC1
InChIInChI=1S/C9H13FO2/c1-2-12-9(11)7-3-5-8(10)6-4-7/h5,7H,2-4,6H2,1H3
InChIKeyKBDWYRGBBWDLTP-UHFFFAOYSA-N
MW172.20 g/mol
LogP2.20
Rot. Bonds2

About ethyl 4-fluorocyclohex-3-ene-1-carboxylate

ethyl 4-fluorocyclohex-3-ene-1-carboxylate (PubChem CID 23443580) has the molecular formula C9H13FO2 and a molecular weight of 172.20 g/mol. Its IUPAC name is ethyl 4-fluorocyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-fluorocyclohex-3-ene-1-carboxylate
PubChem CID23443580
Molecular FormulaC9H13FO2
Molecular Weight172.20 g/mol
Exact Mass172.09
IUPAC Nameethyl 4-fluorocyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)C1CC=C(F)CC1
InChIInChI=1S/C9H13FO2/c1-2-12-9(11)7-3-5-8(10)6-4-7/h5,7H,2-4,6H2,1H3
InChIKeyKBDWYRGBBWDLTP-UHFFFAOYSA-N
XLogP2.20
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.20
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-fluorocyclohex-3-ene-1-carboxylate?
The IUPAC name of ethyl 4-fluorocyclohex-3-ene-1-carboxylate (CID 23443580) is ethyl 4-fluorocyclohex-3-ene-1-carboxylate.
What is the SMILES notation for ethyl 4-fluorocyclohex-3-ene-1-carboxylate?
The canonical SMILES for ethyl 4-fluorocyclohex-3-ene-1-carboxylate is CCOC(=O)C1CC=C(F)CC1.
What is the InChIKey of ethyl 4-fluorocyclohex-3-ene-1-carboxylate?
The InChIKey is KBDWYRGBBWDLTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13FO2/c1-2-12-9(11)7-3-5-8(10)6-4-7/h5,7H,2-4,6H2,1H3.
What are the key properties of ethyl 4-fluorocyclohex-3-ene-1-carboxylate?
ethyl 4-fluorocyclohex-3-ene-1-carboxylate has a molecular weight of 172.20 g/mol, XLogP of 2.20, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-fluorocyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 23443580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).