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

C16H20O3 — CID 43473193

IUPAC2-[(6-methylcyclohex-3-en-1-yl)methoxymethyl]benzoic acid
SMILESCC1CC=CCC1COCc1ccccc1C(=O)O
InChIInChI=1S/C16H20O3/c1-12-6-2-3-7-13(12)10-19-11-14-8-4-5-9-15(14)16(17)18/h2-5,8-9,12-13H,6-7,10-11H2,1H3,(H,17,18)
InChIKeyMMQLLPTVAUYTHT-UHFFFAOYSA-N
MW260.33 g/mol
LogP3.50
Rot. Bonds5

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

2-[(6-methylcyclohex-3-en-1-yl)methoxymethyl]benzoic acid (PubChem CID 43473193) has the molecular formula C16H20O3 and a molecular weight of 260.33 g/mol. Its IUPAC name is 2-[(6-methylcyclohex-3-en-1-yl)methoxymethyl]benzoic acid.

Molecular Properties

Compound Name2-[(6-methylcyclohex-3-en-1-yl)methoxymethyl]benzoic acid
PubChem CID43473193
Molecular FormulaC16H20O3
Molecular Weight260.33 g/mol
Exact Mass260.14
IUPAC Name2-[(6-methylcyclohex-3-en-1-yl)methoxymethyl]benzoic acid
SMILESCC1CC=CCC1COCc1ccccc1C(=O)O
InChIInChI=1S/C16H20O3/c1-12-6-2-3-7-13(12)10-19-11-14-8-4-5-9-15(14)16(17)18/h2-5,8-9,12-13H,6-7,10-11H2,1H3,(H,17,18)
InChIKeyMMQLLPTVAUYTHT-UHFFFAOYSA-N
XLogP3.50
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
LogP ≤ 53.50
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

3-[[(1R,6S)-6-methylcyclohex-3-en-1-yl]methoxymethyl]benzoic acid
CID 29005819
2-(oxan-4-ylmethoxymethyl)benzoic acid
CID 55134340
1-[2-[2-[(6-methylcyclohex-3-en-1-yl)methoxy]ethoxy]phenyl]ethanone
CID 62030623
2-[(6-methylcyclohex-3-en-1-yl)methoxy]acetic acid
CID 43128760
1-[2-[(6-methylcyclohex-3-en-1-yl)methoxy]phenyl]ethanone
CID 43128843
2-(cyclopent-3-en-1-ylmethyl)benzoic acid
CID 67599835
2-(2-cyclobutylethoxymethyl)benzoic acid
CID 106199375
2-(cyclopentyloxymethyl)benzoic acid
CID 43473147
5-[(6-methylcyclohex-3-en-1-yl)methoxymethyl]-1,2-oxazole-3-carbohydrazide
CID 63574753
acetic acid;2-(phenoxymethyl)benzoic acid
CID 154809758
methoxymethylbenzene;2-(methoxymethyl)benzoic acid
CID 175486457
2-[(3-methoxy-3-methylbutoxy)methyl]benzoic acid
CID 106664742

Frequently Asked Questions

What is the IUPAC name of 2-[(6-methylcyclohex-3-en-1-yl)methoxymethyl]benzoic acid?
The IUPAC name of 2-[(6-methylcyclohex-3-en-1-yl)methoxymethyl]benzoic acid (CID 43473193) is 2-[(6-methylcyclohex-3-en-1-yl)methoxymethyl]benzoic acid.
What is the SMILES notation for 2-[(6-methylcyclohex-3-en-1-yl)methoxymethyl]benzoic acid?
The canonical SMILES for 2-[(6-methylcyclohex-3-en-1-yl)methoxymethyl]benzoic acid is CC1CC=CCC1COCc1ccccc1C(=O)O.
What is the InChIKey of 2-[(6-methylcyclohex-3-en-1-yl)methoxymethyl]benzoic acid?
The InChIKey is MMQLLPTVAUYTHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O3/c1-12-6-2-3-7-13(12)10-19-11-14-8-4-5-9-15(14)16(17)18/h2-5,8-9,12-13H,6-7,10-11H2,1H3,(H,17,18).
What are the key properties of 2-[(6-methylcyclohex-3-en-1-yl)methoxymethyl]benzoic acid?
2-[(6-methylcyclohex-3-en-1-yl)methoxymethyl]benzoic acid has a molecular weight of 260.33 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-methylcyclohex-3-en-1-yl)methoxymethyl]benzoic acid is sourced from PubChem (CID 43473193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).