4-methyl-3-(phenylmethoxymethoxy)benzoic acid

C16H16O4 — CID 102939348

IUPAC4-methyl-3-(phenylmethoxymethoxy)benzoic acid
SMILESCc1ccc(C(=O)O)cc1OCOCc1ccccc1
InChIInChI=1S/C16H16O4/c1-12-7-8-14(16(17)18)9-15(12)20-11-19-10-13-5-3-2-4-6-13/h2-9H,10-11H2,1H3,(H,17,18)
InChIKeyWBXSSIIQXNUVKO-UHFFFAOYSA-N
MW272.30 g/mol
LogP3.25
Rot. Bonds6

About 4-methyl-3-(phenylmethoxymethoxy)benzoic acid

4-methyl-3-(phenylmethoxymethoxy)benzoic acid (PubChem CID 102939348) has the molecular formula C16H16O4 and a molecular weight of 272.30 g/mol. Its IUPAC name is 4-methyl-3-(phenylmethoxymethoxy)benzoic acid.

Molecular Properties

Compound Name4-methyl-3-(phenylmethoxymethoxy)benzoic acid
PubChem CID102939348
Molecular FormulaC16H16O4
Molecular Weight272.30 g/mol
Exact Mass272.10
IUPAC Name4-methyl-3-(phenylmethoxymethoxy)benzoic acid
SMILESCc1ccc(C(=O)O)cc1OCOCc1ccccc1
InChIInChI=1S/C16H16O4/c1-12-7-8-14(16(17)18)9-15(12)20-11-19-10-13-5-3-2-4-6-13/h2-9H,10-11H2,1H3,(H,17,18)
InChIKeyWBXSSIIQXNUVKO-UHFFFAOYSA-N
XLogP3.25
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-methyl-3-(phenylmethoxymethoxy)benzenecarbothioamide
CID 107656356
4-(phenylmethoxymethoxy)benzoic acid
CID 102939337
3-methyl-4-phenylmethoxybenzoic acid
CID 53471145
1-methyl-2-(phenylmethoxymethoxy)-4-propan-2-ylbenzene
CID 102940832
3-[(4-chlorophenyl)methoxy]-4-methylbenzoic acid
CID 45311750
3-[(3-bromophenyl)methoxy]-4-methylbenzoic acid
CID 63464346
2-amino-1-(4-methyl-3-phenylmethoxyphenyl)ethanone
CID 117391400
4-[(2,5-dimethylphenoxy)methyl]benzoic acid
CID 7015959
ethyl 2-(4-methyl-3-phenylmethoxyphenyl)-2-oxoacetate
CID 117480834
6-methyl-3-(phenylmethoxymethoxy)pyridine-2-carboxylic acid
CID 102939706
3-(cyanomethoxy)-4-methylbenzoic acid
CID 60702565
4-methyl-3-prop-2-enoxybenzoic acid
CID 23510414

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(phenylmethoxymethoxy)benzoic acid?
The IUPAC name of 4-methyl-3-(phenylmethoxymethoxy)benzoic acid (CID 102939348) is 4-methyl-3-(phenylmethoxymethoxy)benzoic acid.
What is the SMILES notation for 4-methyl-3-(phenylmethoxymethoxy)benzoic acid?
The canonical SMILES for 4-methyl-3-(phenylmethoxymethoxy)benzoic acid is Cc1ccc(C(=O)O)cc1OCOCc1ccccc1.
What is the InChIKey of 4-methyl-3-(phenylmethoxymethoxy)benzoic acid?
The InChIKey is WBXSSIIQXNUVKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O4/c1-12-7-8-14(16(17)18)9-15(12)20-11-19-10-13-5-3-2-4-6-13/h2-9H,10-11H2,1H3,(H,17,18).
What are the key properties of 4-methyl-3-(phenylmethoxymethoxy)benzoic acid?
4-methyl-3-(phenylmethoxymethoxy)benzoic acid has a molecular weight of 272.30 g/mol, XLogP of 3.25, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(phenylmethoxymethoxy)benzoic acid is sourced from PubChem (CID 102939348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).