(E)-3-cyclohexyl-2-fluoroprop-2-enoic acid

C9H13FO2 — CID 99880167

IUPAC(E)-3-cyclohexyl-2-fluoroprop-2-enoic acid
SMILESO=C(O)/C(F)=C\C1CCCCC1
InChIInChI=1S/C9H13FO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h6-7H,1-5H2,(H,11,12)/b8-6+
InChIKeyMPVNDOMTKIFMLW-SOFGYWHQSA-N
MW172.20 g/mol
LogP2.50
Rot. Bonds2

About (E)-3-cyclohexyl-2-fluoroprop-2-enoic acid

(E)-3-cyclohexyl-2-fluoroprop-2-enoic acid (PubChem CID 99880167) has the molecular formula C9H13FO2 and a molecular weight of 172.20 g/mol. Its IUPAC name is (E)-3-cyclohexyl-2-fluoroprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-cyclohexyl-2-fluoroprop-2-enoic acid
PubChem CID99880167
Molecular FormulaC9H13FO2
Molecular Weight172.20 g/mol
Exact Mass172.09
IUPAC Name(E)-3-cyclohexyl-2-fluoroprop-2-enoic acid
SMILESO=C(O)/C(F)=C\C1CCCCC1
InChIInChI=1S/C9H13FO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h6-7H,1-5H2,(H,11,12)/b8-6+
InChIKeyMPVNDOMTKIFMLW-SOFGYWHQSA-N
XLogP2.50
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.20
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(2E)-3-cyclohexylprop-2-enoic acid
CID 5382614
2-(4-methylcyclohexylidene)acetic Acid
CID 4169398
3-Cyclohexyl-2-methylacrylic acid
CID 14713045
2-((1E)-3-(trifluoromethyl)cyclohexylidene)acetic acid
CID 132365152
3-Cyclohexylacrylic acid
CID 287348
2-Methylcyclohexylideneacetic acid
CID 3614611
(E)-4-ethyl-2-fluorohex-2-enoic acid
CID 133638865
3-Cyclohexyl-2-fluoroprop-2-enoic acid
CID 11423845
3-(4-Fluorocyclohexyl)-2-methylprop-2-enoic acid
CID 53968093
3-(1,2,2,3,3,4,4,5,5-Nonafluorocyclohexyl)prop-2-enoic acid
CID 54022399
3-(1,2,2,3,3,4,4,5,5,6,6-Undecafluorocyclohexyl)prop-2-enoic acid
CID 54055049
2-[4-(Trifluoromethyl)cyclohexylidene]acetic acid
CID 64755872

Frequently Asked Questions

What is the IUPAC name of (E)-3-cyclohexyl-2-fluoroprop-2-enoic acid?
The IUPAC name of (E)-3-cyclohexyl-2-fluoroprop-2-enoic acid (CID 99880167) is (E)-3-cyclohexyl-2-fluoroprop-2-enoic acid.
What is the SMILES notation for (E)-3-cyclohexyl-2-fluoroprop-2-enoic acid?
The canonical SMILES for (E)-3-cyclohexyl-2-fluoroprop-2-enoic acid is O=C(O)/C(F)=C\C1CCCCC1.
What is the InChIKey of (E)-3-cyclohexyl-2-fluoroprop-2-enoic acid?
The InChIKey is MPVNDOMTKIFMLW-SOFGYWHQSA-N. The full InChI is InChI=1S/C9H13FO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h6-7H,1-5H2,(H,11,12)/b8-6+.
What are the key properties of (E)-3-cyclohexyl-2-fluoroprop-2-enoic acid?
(E)-3-cyclohexyl-2-fluoroprop-2-enoic acid has a molecular weight of 172.20 g/mol, XLogP of 2.50, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-cyclohexyl-2-fluoroprop-2-enoic acid is sourced from PubChem (CID 99880167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).