pent-4-enyl 4-methylbenzoate

C13H16O2 — CID 176964104

IUPACpent-4-enyl 4-methylbenzoate
SMILESC=CCCCOC(=O)c1ccc(C)cc1
InChIInChI=1S/C13H16O2/c1-3-4-5-10-15-13(14)12-8-6-11(2)7-9-12/h3,6-9H,1,4-5,10H2,2H3
InChIKeyHKIHEUUETPHDGC-UHFFFAOYSA-N
MW204.27 g/mol
LogP3.12
Rot. Bonds5

About pent-4-enyl 4-methylbenzoate

pent-4-enyl 4-methylbenzoate (PubChem CID 176964104) has the molecular formula C13H16O2 and a molecular weight of 204.27 g/mol. Its IUPAC name is pent-4-enyl 4-methylbenzoate.

Molecular Properties

Compound Namepent-4-enyl 4-methylbenzoate
PubChem CID176964104
Molecular FormulaC13H16O2
Molecular Weight204.27 g/mol
Exact Mass204.12
IUPAC Namepent-4-enyl 4-methylbenzoate
SMILESC=CCCCOC(=O)c1ccc(C)cc1
InChIInChI=1S/C13H16O2/c1-3-4-5-10-15-13(14)12-8-6-11(2)7-9-12/h3,6-9H,1,4-5,10H2,2H3
InChIKeyHKIHEUUETPHDGC-UHFFFAOYSA-N
XLogP3.12
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 53.12
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'}

Analyze pent-4-enyl 4-methylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

but-3-enyl 4-methylbenzoate
CID 13040417
bis(but-3-enyl) benzene-1,4-dicarboxylate
CID 67880179
4-(4-methylbenzoyl)oxybutanoic acid
CID 123794661
triacontyl 4-methylbenzoate
CID 151561667
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-[4-[2-(4-methylbenzoyl)oxyacetyl]oxybutoxy]-2-oxoethyl] 4-methylbenzoate
CID 90306797
3-O-hex-5-enyl 1-O-hexyl 5-[4-[3,5-bis(hex-5-enoxycarbonyl)phenyl]phenyl]benzene-1,3-dicarboxylate
CID 129018683
[3-(4-methylphenyl)-3-oxopropyl] 4-methylbenzoate
CID 157120542
2-(2-methylprop-2-enoyloxy)ethyl 4-methylbenzoate
CID 20723903
5-oxononyl 4-methylbenzoate
CID 102035824

Frequently Asked Questions

What is the IUPAC name of pent-4-enyl 4-methylbenzoate?
The IUPAC name of pent-4-enyl 4-methylbenzoate (CID 176964104) is pent-4-enyl 4-methylbenzoate.
What is the SMILES notation for pent-4-enyl 4-methylbenzoate?
The canonical SMILES for pent-4-enyl 4-methylbenzoate is C=CCCCOC(=O)c1ccc(C)cc1.
What is the InChIKey of pent-4-enyl 4-methylbenzoate?
The InChIKey is HKIHEUUETPHDGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O2/c1-3-4-5-10-15-13(14)12-8-6-11(2)7-9-12/h3,6-9H,1,4-5,10H2,2H3.
What are the key properties of pent-4-enyl 4-methylbenzoate?
pent-4-enyl 4-methylbenzoate has a molecular weight of 204.27 g/mol, XLogP of 3.12, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for pent-4-enyl 4-methylbenzoate is sourced from PubChem (CID 176964104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).