ethyl 4-(hydroxymethyl)benzoate;methane

C13H24O3 — CID 162096711

IUPACethyl 4-(hydroxymethyl)benzoate;methane
SMILESC.C.C.CCOC(=O)c1ccc(CO)cc1
InChIInChI=1S/C10H12O3.3CH4/c1-2-13-10(12)9-5-3-8(7-11)4-6-9;;;/h3-6,11H,2,7H2,1H3;3*1H4
InChIKeyZEIONKGYCXJVRG-UHFFFAOYSA-N
MW228.33 g/mol
LogP3.26
Rot. Bonds3

About ethyl 4-(hydroxymethyl)benzoate;methane

ethyl 4-(hydroxymethyl)benzoate;methane (PubChem CID 162096711) has the molecular formula C13H24O3 and a molecular weight of 228.33 g/mol. Its IUPAC name is ethyl 4-(hydroxymethyl)benzoate;methane.

Molecular Properties

Compound Nameethyl 4-(hydroxymethyl)benzoate;methane
PubChem CID162096711
Molecular FormulaC13H24O3
Molecular Weight228.33 g/mol
Exact Mass228.17
IUPAC Nameethyl 4-(hydroxymethyl)benzoate;methane
SMILESC.C.C.CCOC(=O)c1ccc(CO)cc1
InChIInChI=1S/C10H12O3.3CH4/c1-2-13-10(12)9-5-3-8(7-11)4-6-9;;;/h3-6,11H,2,7H2,1H3;3*1H4
InChIKeyZEIONKGYCXJVRG-UHFFFAOYSA-N
XLogP3.26
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.33
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 4-(2-hydroxyethyl)benzoate
CID 23020689
butyl 4-(hydroxymethyl)benzoate
CID 54464600
ethyl 4-(4-ethoxycarbonylbenzoyl)benzoate
CID 11110194
ethyl 4-[(4-methylphenyl)methyl]benzoate
CID 53487512
2-methylpropyl 4-(hydroxymethyl)benzoate
CID 150293038
ethane;ethyl 4-methylbenzoate
CID 142095143
ethyl 4-methylbenzoate;hydrochloride
CID 172804692
ethyl 4-aminobenzoate
CID 2337
ethyl 4-[2-[4-(hydroxymethyl)benzoyl]oxyacetyl]piperazine-1-carboxylate
CID 7871826
diethyl 5-[[4-(hydroxymethyl)phenyl]diazenyl]benzene-1,3-dicarboxylate
CID 15528106
[4-(hydroxymethyl)benzoyl] 4-methylbenzenecarboperoxoate
CID 163593523
ethyl 4-[(4-fluorophenyl)methyl]benzoate
CID 71541120

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(hydroxymethyl)benzoate;methane?
The IUPAC name of ethyl 4-(hydroxymethyl)benzoate;methane (CID 162096711) is ethyl 4-(hydroxymethyl)benzoate;methane.
What is the SMILES notation for ethyl 4-(hydroxymethyl)benzoate;methane?
The canonical SMILES for ethyl 4-(hydroxymethyl)benzoate;methane is C.C.C.CCOC(=O)c1ccc(CO)cc1.
What is the InChIKey of ethyl 4-(hydroxymethyl)benzoate;methane?
The InChIKey is ZEIONKGYCXJVRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O3.3CH4/c1-2-13-10(12)9-5-3-8(7-11)4-6-9;;;/h3-6,11H,2,7H2,1H3;3*1H4.
What are the key properties of ethyl 4-(hydroxymethyl)benzoate;methane?
ethyl 4-(hydroxymethyl)benzoate;methane has a molecular weight of 228.33 g/mol, XLogP of 3.26, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(hydroxymethyl)benzoate;methane is sourced from PubChem (CID 162096711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).