3-(1-fluoro-4-methoxycyclohexa-2,4-dien-1-yl)propanoic acid

C10H13FO3 — CID 139712182

IUPAC3-(1-fluoro-4-methoxycyclohexa-2,4-dien-1-yl)propanoic acid
SMILESCOC1=CCC(F)(CCC(=O)O)C=C1
InChIInChI=1S/C10H13FO3/c1-14-8-2-5-10(11,6-3-8)7-4-9(12)13/h2-3,5H,4,6-7H2,1H3,(H,12,13)
InChIKeyRXOXCXKBJWEXNU-UHFFFAOYSA-N
MW200.21 g/mol
LogP2.05
Rot. Bonds4

About 3-(1-fluoro-4-methoxycyclohexa-2,4-dien-1-yl)propanoic acid

3-(1-fluoro-4-methoxycyclohexa-2,4-dien-1-yl)propanoic acid (PubChem CID 139712182) has the molecular formula C10H13FO3 and a molecular weight of 200.21 g/mol. Its IUPAC name is 3-(1-fluoro-4-methoxycyclohexa-2,4-dien-1-yl)propanoic acid.

Molecular Properties

Compound Name3-(1-fluoro-4-methoxycyclohexa-2,4-dien-1-yl)propanoic acid
PubChem CID139712182
Molecular FormulaC10H13FO3
Molecular Weight200.21 g/mol
Exact Mass200.08
IUPAC Name3-(1-fluoro-4-methoxycyclohexa-2,4-dien-1-yl)propanoic acid
SMILESCOC1=CCC(F)(CCC(=O)O)C=C1
InChIInChI=1S/C10H13FO3/c1-14-8-2-5-10(11,6-3-8)7-4-9(12)13/h2-3,5H,4,6-7H2,1H3,(H,12,13)
InChIKeyRXOXCXKBJWEXNU-UHFFFAOYSA-N
XLogP2.05
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.21
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(1-fluoro-4-methoxycyclohexa-2,4-dien-1-yl)propanoic acid?
The IUPAC name of 3-(1-fluoro-4-methoxycyclohexa-2,4-dien-1-yl)propanoic acid (CID 139712182) is 3-(1-fluoro-4-methoxycyclohexa-2,4-dien-1-yl)propanoic acid.
What is the SMILES notation for 3-(1-fluoro-4-methoxycyclohexa-2,4-dien-1-yl)propanoic acid?
The canonical SMILES for 3-(1-fluoro-4-methoxycyclohexa-2,4-dien-1-yl)propanoic acid is COC1=CCC(F)(CCC(=O)O)C=C1.
What is the InChIKey of 3-(1-fluoro-4-methoxycyclohexa-2,4-dien-1-yl)propanoic acid?
The InChIKey is RXOXCXKBJWEXNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13FO3/c1-14-8-2-5-10(11,6-3-8)7-4-9(12)13/h2-3,5H,4,6-7H2,1H3,(H,12,13).
What are the key properties of 3-(1-fluoro-4-methoxycyclohexa-2,4-dien-1-yl)propanoic acid?
3-(1-fluoro-4-methoxycyclohexa-2,4-dien-1-yl)propanoic acid has a molecular weight of 200.21 g/mol, XLogP of 2.05, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-fluoro-4-methoxycyclohexa-2,4-dien-1-yl)propanoic acid is sourced from PubChem (CID 139712182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).