3-[[(1R,6S)-6-methylcyclohex-3-en-1-yl]methoxymethyl]benzoic acid

C16H20O3 — CID 29005819

IUPAC3-[[(1R,6S)-6-methylcyclohex-3-en-1-yl]methoxymethyl]benzoic acid
SMILESC[C@H]1CC=CC[C@H]1COCc1cccc(C(=O)O)c1
InChIInChI=1S/C16H20O3/c1-12-5-2-3-7-15(12)11-19-10-13-6-4-8-14(9-13)16(17)18/h2-4,6,8-9,12,15H,5,7,10-11H2,1H3,(H,17,18)/t12-,15-/m0/s1
InChIKeyXXFBBSJHZMRSHZ-WFASDCNBSA-N
MW260.33 g/mol
LogP3.50
Rot. Bonds5

About 3-[[(1R,6S)-6-methylcyclohex-3-en-1-yl]methoxymethyl]benzoic acid

3-[[(1R,6S)-6-methylcyclohex-3-en-1-yl]methoxymethyl]benzoic acid (PubChem CID 29005819) has the molecular formula C16H20O3 and a molecular weight of 260.33 g/mol. Its IUPAC name is 3-[[(1R,6S)-6-methylcyclohex-3-en-1-yl]methoxymethyl]benzoic acid.

Molecular Properties

Compound Name3-[[(1R,6S)-6-methylcyclohex-3-en-1-yl]methoxymethyl]benzoic acid
PubChem CID29005819
Molecular FormulaC16H20O3
Molecular Weight260.33 g/mol
Exact Mass260.14
IUPAC Name3-[[(1R,6S)-6-methylcyclohex-3-en-1-yl]methoxymethyl]benzoic acid
SMILESC[C@H]1CC=CC[C@H]1COCc1cccc(C(=O)O)c1
InChIInChI=1S/C16H20O3/c1-12-5-2-3-7-15(12)11-19-10-13-6-4-8-14(9-13)16(17)18/h2-4,6,8-9,12,15H,5,7,10-11H2,1H3,(H,17,18)/t12-,15-/m0/s1
InChIKeyXXFBBSJHZMRSHZ-WFASDCNBSA-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'}

Analyze 3-[[(1R,6S)-6-methylcyclohex-3-en-1-yl]methoxymethyl]benzoic acid with MolForge

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Related Compounds

[3-[(6-methylcyclohex-3-en-1-yl)methoxymethyl]phenyl]methanamine
CID 62455177
2-[(6-methylcyclohex-3-en-1-yl)methoxymethyl]benzoic acid
CID 43473193
3-[(4-ethylphenyl)methoxymethyl]benzoic acid
CID 130382133
3-[(2-amino-2-methylpropoxy)methyl]benzoic acid
CID 82353223
2-[(6-methylcyclohex-3-en-1-yl)methoxy]acetic acid
CID 43128760
3-[[methyl(propyl)amino]methyl]benzoic acid
CID 43271448
1-(4-ethylphenyl)-2-[(6-methylcyclohex-3-en-1-yl)methoxy]ethanone
CID 62028926
trans-(1R,2S)-2-(phenylmethoxymethyl)cyclopropane-1-carboxylic acid
CID 86340040
2,2,2-trifluoro-N-[(1S,6R)-6-(phenylmethoxymethyl)cyclohex-3-en-1-yl]acetamide
CID 101136351
[(1S,6R)-6-methylcyclohex-3-en-1-yl]methyl 2-(3-methoxyphenyl)acetate
CID 95585511
3-[[methyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]methyl]benzoic acid
CID 139983282
3-(phosphonooxymethyl)benzoic acid
CID 67041186

Frequently Asked Questions

What is the IUPAC name of 3-[[(1R,6S)-6-methylcyclohex-3-en-1-yl]methoxymethyl]benzoic acid?
The IUPAC name of 3-[[(1R,6S)-6-methylcyclohex-3-en-1-yl]methoxymethyl]benzoic acid (CID 29005819) is 3-[[(1R,6S)-6-methylcyclohex-3-en-1-yl]methoxymethyl]benzoic acid.
What is the SMILES notation for 3-[[(1R,6S)-6-methylcyclohex-3-en-1-yl]methoxymethyl]benzoic acid?
The canonical SMILES for 3-[[(1R,6S)-6-methylcyclohex-3-en-1-yl]methoxymethyl]benzoic acid is C[C@H]1CC=CC[C@H]1COCc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[(1R,6S)-6-methylcyclohex-3-en-1-yl]methoxymethyl]benzoic acid?
The InChIKey is XXFBBSJHZMRSHZ-WFASDCNBSA-N. The full InChI is InChI=1S/C16H20O3/c1-12-5-2-3-7-15(12)11-19-10-13-6-4-8-14(9-13)16(17)18/h2-4,6,8-9,12,15H,5,7,10-11H2,1H3,(H,17,18)/t12-,15-/m0/s1.
What are the key properties of 3-[[(1R,6S)-6-methylcyclohex-3-en-1-yl]methoxymethyl]benzoic acid?
3-[[(1R,6S)-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 3-[[(1R,6S)-6-methylcyclohex-3-en-1-yl]methoxymethyl]benzoic acid is sourced from PubChem (CID 29005819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).