but-3-enyl 4-methylbenzoate

C12H14O2 — CID 13040417

IUPACbut-3-enyl 4-methylbenzoate
SMILESC=CCCOC(=O)c1ccc(C)cc1
InChIInChI=1S/C12H14O2/c1-3-4-9-14-12(13)11-7-5-10(2)6-8-11/h3,5-8H,1,4,9H2,2H3
InChIKeyVUAPUXCACWBJCM-UHFFFAOYSA-N
MW190.24 g/mol
LogP2.73
Rot. Bonds4

About but-3-enyl 4-methylbenzoate

but-3-enyl 4-methylbenzoate (PubChem CID 13040417) has the molecular formula C12H14O2 and a molecular weight of 190.24 g/mol. Its IUPAC name is but-3-enyl 4-methylbenzoate.

Molecular Properties

Compound Namebut-3-enyl 4-methylbenzoate
PubChem CID13040417
Molecular FormulaC12H14O2
Molecular Weight190.24 g/mol
Exact Mass190.10
IUPAC Namebut-3-enyl 4-methylbenzoate
SMILESC=CCCOC(=O)c1ccc(C)cc1
InChIInChI=1S/C12H14O2/c1-3-4-9-14-12(13)11-7-5-10(2)6-8-11/h3,5-8H,1,4,9H2,2H3
InChIKeyVUAPUXCACWBJCM-UHFFFAOYSA-N
XLogP2.73
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.24
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

bis(but-3-enyl) benzene-1,4-dicarboxylate
CID 67880179
pent-4-enyl 4-methylbenzoate
CID 176964104
2-but-3-enoxy-1-(4-methylphenyl)ethanone
CID 62029141
[3-(4-methylphenyl)-3-oxopropyl] 4-methylbenzoate
CID 157120542
2-(2-methylprop-2-enoyloxy)ethyl 4-methylbenzoate
CID 20723903
ethyl 4-methylbenzoate;hydrochloride
CID 172804692
ethane;ethyl 4-methylbenzoate
CID 142095143
N,N-diethylethanamine;ethyl 4-methylbenzoate;prop-2-en-1-ol
CID 123552470
2-oxoethyl 4-methylbenzoate
CID 58288903
4-(4-methylbenzoyl)oxybutanoic acid
CID 123794661
triacontyl 4-methylbenzoate
CID 151561667
4-hepta-3,6-dienoxycarbonylbenzoic acid
CID 142394340

Frequently Asked Questions

What is the IUPAC name of but-3-enyl 4-methylbenzoate?
The IUPAC name of but-3-enyl 4-methylbenzoate (CID 13040417) is but-3-enyl 4-methylbenzoate.
What is the SMILES notation for but-3-enyl 4-methylbenzoate?
The canonical SMILES for but-3-enyl 4-methylbenzoate is C=CCCOC(=O)c1ccc(C)cc1.
What is the InChIKey of but-3-enyl 4-methylbenzoate?
The InChIKey is VUAPUXCACWBJCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O2/c1-3-4-9-14-12(13)11-7-5-10(2)6-8-11/h3,5-8H,1,4,9H2,2H3.
What are the key properties of but-3-enyl 4-methylbenzoate?
but-3-enyl 4-methylbenzoate has a molecular weight of 190.24 g/mol, XLogP of 2.73, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for but-3-enyl 4-methylbenzoate is sourced from PubChem (CID 13040417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).