2-(4-ethyl-5-methylcyclohexa-1,5-dien-1-yl)-2-fluoroacetic acid

C11H15FO2 — CID 87928458

IUPAC2-(4-ethyl-5-methylcyclohexa-1,5-dien-1-yl)-2-fluoroacetic acid
SMILESCCC1CC=C(C(F)C(=O)O)C=C1C
InChIInChI=1S/C11H15FO2/c1-3-8-4-5-9(6-7(8)2)10(12)11(13)14/h5-6,8,10H,3-4H2,1-2H3,(H,13,14)
InChIKeyBPFDHERVPSQTLS-UHFFFAOYSA-N
MW198.24 g/mol
LogP2.71
Rot. Bonds3

About 2-(4-ethyl-5-methylcyclohexa-1,5-dien-1-yl)-2-fluoroacetic acid

2-(4-ethyl-5-methylcyclohexa-1,5-dien-1-yl)-2-fluoroacetic acid (PubChem CID 87928458) has the molecular formula C11H15FO2 and a molecular weight of 198.24 g/mol. Its IUPAC name is 2-(4-ethyl-5-methylcyclohexa-1,5-dien-1-yl)-2-fluoroacetic acid.

Molecular Properties

Compound Name2-(4-ethyl-5-methylcyclohexa-1,5-dien-1-yl)-2-fluoroacetic acid
PubChem CID87928458
Molecular FormulaC11H15FO2
Molecular Weight198.24 g/mol
Exact Mass198.11
IUPAC Name2-(4-ethyl-5-methylcyclohexa-1,5-dien-1-yl)-2-fluoroacetic acid
SMILESCCC1CC=C(C(F)C(=O)O)C=C1C
InChIInChI=1S/C11H15FO2/c1-3-8-4-5-9(6-7(8)2)10(12)11(13)14/h5-6,8,10H,3-4H2,1-2H3,(H,13,14)
InChIKeyBPFDHERVPSQTLS-UHFFFAOYSA-N
XLogP2.71
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.24
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-(4-ethyl-5-methylcyclohexa-1,5-dien-1-yl)-2-fluoroacetic acid?
The IUPAC name of 2-(4-ethyl-5-methylcyclohexa-1,5-dien-1-yl)-2-fluoroacetic acid (CID 87928458) is 2-(4-ethyl-5-methylcyclohexa-1,5-dien-1-yl)-2-fluoroacetic acid.
What is the SMILES notation for 2-(4-ethyl-5-methylcyclohexa-1,5-dien-1-yl)-2-fluoroacetic acid?
The canonical SMILES for 2-(4-ethyl-5-methylcyclohexa-1,5-dien-1-yl)-2-fluoroacetic acid is CCC1CC=C(C(F)C(=O)O)C=C1C.
What is the InChIKey of 2-(4-ethyl-5-methylcyclohexa-1,5-dien-1-yl)-2-fluoroacetic acid?
The InChIKey is BPFDHERVPSQTLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15FO2/c1-3-8-4-5-9(6-7(8)2)10(12)11(13)14/h5-6,8,10H,3-4H2,1-2H3,(H,13,14).
What are the key properties of 2-(4-ethyl-5-methylcyclohexa-1,5-dien-1-yl)-2-fluoroacetic acid?
2-(4-ethyl-5-methylcyclohexa-1,5-dien-1-yl)-2-fluoroacetic acid has a molecular weight of 198.24 g/mol, XLogP of 2.71, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethyl-5-methylcyclohexa-1,5-dien-1-yl)-2-fluoroacetic acid is sourced from PubChem (CID 87928458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).