6-[2-(hydroxymethyl)phenyl]-3-methoxy-2-methylperoxybenzoic acid

C16H16O6 — CID 141217061

IUPAC6-[2-(hydroxymethyl)phenyl]-3-methoxy-2-methylperoxybenzoic acid
SMILESCOOc1c(OC)ccc(-c2ccccc2CO)c1C(=O)O
InChIInChI=1S/C16H16O6/c1-20-13-8-7-12(11-6-4-3-5-10(11)9-17)14(16(18)19)15(13)22-21-2/h3-8,17H,9H2,1-2H3,(H,18,19)
InChIKeyPBQFIWKABTWDHF-UHFFFAOYSA-N
MW304.30 g/mol
LogP2.49
Rot. Bonds6

About 6-[2-(hydroxymethyl)phenyl]-3-methoxy-2-methylperoxybenzoic acid

6-[2-(hydroxymethyl)phenyl]-3-methoxy-2-methylperoxybenzoic acid (PubChem CID 141217061) has the molecular formula C16H16O6 and a molecular weight of 304.30 g/mol. Its IUPAC name is 6-[2-(hydroxymethyl)phenyl]-3-methoxy-2-methylperoxybenzoic acid.

Molecular Properties

Compound Name6-[2-(hydroxymethyl)phenyl]-3-methoxy-2-methylperoxybenzoic acid
PubChem CID141217061
Molecular FormulaC16H16O6
Molecular Weight304.30 g/mol
Exact Mass304.09
IUPAC Name6-[2-(hydroxymethyl)phenyl]-3-methoxy-2-methylperoxybenzoic acid
SMILESCOOc1c(OC)ccc(-c2ccccc2CO)c1C(=O)O
InChIInChI=1S/C16H16O6/c1-20-13-8-7-12(11-6-4-3-5-10(11)9-17)14(16(18)19)15(13)22-21-2/h3-8,17H,9H2,1-2H3,(H,18,19)
InChIKeyPBQFIWKABTWDHF-UHFFFAOYSA-N
XLogP2.49
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.30
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

2,6-dimethoxy-3-phenylbenzoic acid
CID 68897922
propan-2-yl 2-[2-(hydroxymethyl)phenyl]-6-methylperoxybenzoate
CID 141039888
benzoic acid;[2-[2-(hydroxymethyl)phenyl]phenyl]methanol
CID 69100469
2-methoxy-6-(2-methoxyphenyl)benzoic acid
CID 22380946
2-(2-carboxy-3,4-dimethoxyphenyl)-3,4,5,6-tetramethoxybenzoic acid
CID 22420303
[2-[6-(hydroxymethyl)-2,3,4-trimethoxyphenyl]phenyl]methanol
CID 44578876
2-(2,3,4-trimethoxyphenyl)-1H-indole-3-carboxylic acid
CID 45032309
(2-(111C)methoxyphenyl)methanol
CID 59897789
methyl 2,6-dimethoxy-3-phenylbenzoate
CID 142664398
2-[2-(hydroxymethyl)phenyl]-3-methoxybenzoyl chloride
CID 10062032
1-[4-(hydroxymethyl)phenyl]-2-(4-methoxynaphthalen-1-yl)ethanone
CID 118940116
1-(4-methoxynaphthalen-1-yl)propan-2-one
CID 70461266

Frequently Asked Questions

What is the IUPAC name of 6-[2-(hydroxymethyl)phenyl]-3-methoxy-2-methylperoxybenzoic acid?
The IUPAC name of 6-[2-(hydroxymethyl)phenyl]-3-methoxy-2-methylperoxybenzoic acid (CID 141217061) is 6-[2-(hydroxymethyl)phenyl]-3-methoxy-2-methylperoxybenzoic acid.
What is the SMILES notation for 6-[2-(hydroxymethyl)phenyl]-3-methoxy-2-methylperoxybenzoic acid?
The canonical SMILES for 6-[2-(hydroxymethyl)phenyl]-3-methoxy-2-methylperoxybenzoic acid is COOc1c(OC)ccc(-c2ccccc2CO)c1C(=O)O.
What is the InChIKey of 6-[2-(hydroxymethyl)phenyl]-3-methoxy-2-methylperoxybenzoic acid?
The InChIKey is PBQFIWKABTWDHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O6/c1-20-13-8-7-12(11-6-4-3-5-10(11)9-17)14(16(18)19)15(13)22-21-2/h3-8,17H,9H2,1-2H3,(H,18,19).
What are the key properties of 6-[2-(hydroxymethyl)phenyl]-3-methoxy-2-methylperoxybenzoic acid?
6-[2-(hydroxymethyl)phenyl]-3-methoxy-2-methylperoxybenzoic acid has a molecular weight of 304.30 g/mol, XLogP of 2.49, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(hydroxymethyl)phenyl]-3-methoxy-2-methylperoxybenzoic acid is sourced from PubChem (CID 141217061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).