hydroxymethyl 3-methylbenzoate

C9H10O3 — CID 54320661

IUPAChydroxymethyl 3-methylbenzoate
SMILESCc1cccc(C(=O)OCO)c1
InChIInChI=1S/C9H10O3/c1-7-3-2-4-8(5-7)9(11)12-6-10/h2-5,10H,6H2,1H3
InChIKeyPQPSMPVXOBLSDL-UHFFFAOYSA-N
MW166.18 g/mol
LogP1.10
Rot. Bonds2

About hydroxymethyl 3-methylbenzoate

hydroxymethyl 3-methylbenzoate (PubChem CID 54320661) has the molecular formula C9H10O3 and a molecular weight of 166.18 g/mol. Its IUPAC name is hydroxymethyl 3-methylbenzoate.

Molecular Properties

Compound Namehydroxymethyl 3-methylbenzoate
PubChem CID54320661
Molecular FormulaC9H10O3
Molecular Weight166.18 g/mol
Exact Mass166.06
IUPAC Namehydroxymethyl 3-methylbenzoate
SMILESCc1cccc(C(=O)OCO)c1
InChIInChI=1S/C9H10O3/c1-7-3-2-4-8(5-7)9(11)12-6-10/h2-5,10H,6H2,1H3
InChIKeyPQPSMPVXOBLSDL-UHFFFAOYSA-N
XLogP1.10
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.18
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3-methylbenzoyl)oxyethyl 3-methylbenzoate
CID 23185550
methylaminomethyl 3-methylbenzoate
CID 143511413
ethane;hydroxymethyl 4-(3-methylphenyl)benzoate
CID 91519447
heptadecyl 3-methylbenzoate
CID 530478
diethyl benzene-1,3-dicarboxylate
CID 12491
(3-fluoro-2,2-dimethylpropyl) 3-methylbenzoate
CID 86068241
(2-methyl-2-phenylpropyl) 3-methylbenzoate
CID 175010549
(3-methylbenzoyl)oxysulfonyl 3-methylbenzoate
CID 87155978
(3-methylbenzoyl) 3-methylbenzenecarboperoxoate;1,2-xylene
CID 175518678
potassium hydroxymethyl benzoate
CID 22993318
naphthalen-2-ylmethyl 3-methylbenzoate
CID 976134
tert-butyl-methyl-[2-(3-methylbenzoyl)oxyethyl]azanium
CID 2111524

Frequently Asked Questions

What is the IUPAC name of hydroxymethyl 3-methylbenzoate?
The IUPAC name of hydroxymethyl 3-methylbenzoate (CID 54320661) is hydroxymethyl 3-methylbenzoate.
What is the SMILES notation for hydroxymethyl 3-methylbenzoate?
The canonical SMILES for hydroxymethyl 3-methylbenzoate is Cc1cccc(C(=O)OCO)c1.
What is the InChIKey of hydroxymethyl 3-methylbenzoate?
The InChIKey is PQPSMPVXOBLSDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O3/c1-7-3-2-4-8(5-7)9(11)12-6-10/h2-5,10H,6H2,1H3.
What are the key properties of hydroxymethyl 3-methylbenzoate?
hydroxymethyl 3-methylbenzoate has a molecular weight of 166.18 g/mol, XLogP of 1.10, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hydroxymethyl 3-methylbenzoate is sourced from PubChem (CID 54320661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).