butyl 4-(hydroxymethyl)benzoate

C12H16O3 — CID 54464600

IUPACbutyl 4-(hydroxymethyl)benzoate
SMILESCCCCOC(=O)c1ccc(CO)cc1
InChIInChI=1S/C12H16O3/c1-2-3-8-15-12(14)11-6-4-10(9-13)5-7-11/h4-7,13H,2-3,8-9H2,1H3
InChIKeyXDYXNTYENKKYNR-UHFFFAOYSA-N
MW208.26 g/mol
LogP2.14
Rot. Bonds5

About butyl 4-(hydroxymethyl)benzoate

butyl 4-(hydroxymethyl)benzoate (PubChem CID 54464600) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is butyl 4-(hydroxymethyl)benzoate.

Molecular Properties

Compound Namebutyl 4-(hydroxymethyl)benzoate
PubChem CID54464600
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Namebutyl 4-(hydroxymethyl)benzoate
SMILESCCCCOC(=O)c1ccc(CO)cc1
InChIInChI=1S/C12H16O3/c1-2-3-8-15-12(14)11-6-4-10(9-13)5-7-11/h4-7,13H,2-3,8-9H2,1H3
InChIKeyXDYXNTYENKKYNR-UHFFFAOYSA-N
XLogP2.14
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

bis(dibutyl benzene-1,4-dicarboxylate);hydrogen peroxide
CID 175173285
butyl 4-(2-oxoethyl)benzoate
CID 89220146
butyl 4-hydroxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carboxylate
CID 117065204
butyl 4-(4-butoxycarbonylphenoxy)benzoate
CID 139890645
ditetradecyl benzene-1,4-dicarboxylate
CID 19868359
4-O-dodecyl 1-O-hexyl benzene-1,4-dicarboxylate
CID 91724658
butyl 4-(methylsulfonylmethyl)benzoate
CID 112723686
azane;butyl 4-aminobenzoate
CID 175088613
(111C)butyl benzoate
CID 11994383
hexadecyl 4-butylbenzoate
CID 530539
heptyl 4-butylbenzoate
CID 530533
octyl 4-butylbenzoate
CID 518663

Frequently Asked Questions

What is the IUPAC name of butyl 4-(hydroxymethyl)benzoate?
The IUPAC name of butyl 4-(hydroxymethyl)benzoate (CID 54464600) is butyl 4-(hydroxymethyl)benzoate.
What is the SMILES notation for butyl 4-(hydroxymethyl)benzoate?
The canonical SMILES for butyl 4-(hydroxymethyl)benzoate is CCCCOC(=O)c1ccc(CO)cc1.
What is the InChIKey of butyl 4-(hydroxymethyl)benzoate?
The InChIKey is XDYXNTYENKKYNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3/c1-2-3-8-15-12(14)11-6-4-10(9-13)5-7-11/h4-7,13H,2-3,8-9H2,1H3.
What are the key properties of butyl 4-(hydroxymethyl)benzoate?
butyl 4-(hydroxymethyl)benzoate has a molecular weight of 208.26 g/mol, XLogP of 2.14, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-(hydroxymethyl)benzoate is sourced from PubChem (CID 54464600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).