5-fluoro-2-[(6-methylcyclohex-3-en-1-yl)methoxymethyl]benzoic acid

C16H19FO3 — CID 63292963

IUPAC5-fluoro-2-[(6-methylcyclohex-3-en-1-yl)methoxymethyl]benzoic acid
SMILESCC1CC=CCC1COCc1ccc(F)cc1C(=O)O
InChIInChI=1S/C16H19FO3/c1-11-4-2-3-5-12(11)9-20-10-13-6-7-14(17)8-15(13)16(18)19/h2-3,6-8,11-12H,4-5,9-10H2,1H3,(H,18,19)
InChIKeyOAHNGHPFNKTHAT-UHFFFAOYSA-N
MW278.32 g/mol
LogP3.64
Rot. Bonds5

About 5-fluoro-2-[(6-methylcyclohex-3-en-1-yl)methoxymethyl]benzoic acid

5-fluoro-2-[(6-methylcyclohex-3-en-1-yl)methoxymethyl]benzoic acid (PubChem CID 63292963) has the molecular formula C16H19FO3 and a molecular weight of 278.32 g/mol. Its IUPAC name is 5-fluoro-2-[(6-methylcyclohex-3-en-1-yl)methoxymethyl]benzoic acid.

Molecular Properties

Compound Name5-fluoro-2-[(6-methylcyclohex-3-en-1-yl)methoxymethyl]benzoic acid
PubChem CID63292963
Molecular FormulaC16H19FO3
Molecular Weight278.32 g/mol
Exact Mass278.13
IUPAC Name5-fluoro-2-[(6-methylcyclohex-3-en-1-yl)methoxymethyl]benzoic acid
SMILESCC1CC=CCC1COCc1ccc(F)cc1C(=O)O
InChIInChI=1S/C16H19FO3/c1-11-4-2-3-5-12(11)9-20-10-13-6-7-14(17)8-15(13)16(18)19/h2-3,6-8,11-12H,4-5,9-10H2,1H3,(H,18,19)
InChIKeyOAHNGHPFNKTHAT-UHFFFAOYSA-N
XLogP3.64
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.32
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(6-methylcyclohex-3-en-1-yl)methoxymethyl]benzoic acid
CID 43473193
2-[(6-methylcyclohex-3-en-1-yl)methoxymethyl]furan-3-carboxylic acid
CID 43477541
5-fluoro-2-(oxolan-3-ylmethoxymethyl)benzoic acid
CID 63292791
2-(2-cyclopropylethoxymethyl)-5-fluorobenzoic acid
CID 106206460
2-(but-2-enoxymethyl)-5-fluorobenzoic acid
CID 76994570
3-[[(1R,6S)-6-methylcyclohex-3-en-1-yl]methoxymethyl]benzoic acid
CID 29005819
5-fluoro-2-(2-propan-2-yloxyethoxymethyl)benzoic acid
CID 63292747
5-fluoro-2-(3-phenylprop-2-enoxymethyl)benzoic acid
CID 76994576
5-fluoro-2-(4,4,4-trifluorobutoxymethyl)benzoic acid
CID 82793146
2-[[cyclopropyl(ethyl)amino]methyl]-5-fluorobenzoic acid
CID 63289445
2-[(6-methylcyclohex-3-en-1-yl)methoxy]acetic acid
CID 43128760
5-fluoro-2-[(4-methylphenoxy)methyl]benzoic acid
CID 63292702

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[(6-methylcyclohex-3-en-1-yl)methoxymethyl]benzoic acid?
The IUPAC name of 5-fluoro-2-[(6-methylcyclohex-3-en-1-yl)methoxymethyl]benzoic acid (CID 63292963) is 5-fluoro-2-[(6-methylcyclohex-3-en-1-yl)methoxymethyl]benzoic acid.
What is the SMILES notation for 5-fluoro-2-[(6-methylcyclohex-3-en-1-yl)methoxymethyl]benzoic acid?
The canonical SMILES for 5-fluoro-2-[(6-methylcyclohex-3-en-1-yl)methoxymethyl]benzoic acid is CC1CC=CCC1COCc1ccc(F)cc1C(=O)O.
What is the InChIKey of 5-fluoro-2-[(6-methylcyclohex-3-en-1-yl)methoxymethyl]benzoic acid?
The InChIKey is OAHNGHPFNKTHAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FO3/c1-11-4-2-3-5-12(11)9-20-10-13-6-7-14(17)8-15(13)16(18)19/h2-3,6-8,11-12H,4-5,9-10H2,1H3,(H,18,19).
What are the key properties of 5-fluoro-2-[(6-methylcyclohex-3-en-1-yl)methoxymethyl]benzoic acid?
5-fluoro-2-[(6-methylcyclohex-3-en-1-yl)methoxymethyl]benzoic acid has a molecular weight of 278.32 g/mol, XLogP of 3.64, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[(6-methylcyclohex-3-en-1-yl)methoxymethyl]benzoic acid is sourced from PubChem (CID 63292963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).