methyl 3-(1-methoxyethenyl)-5-propylbenzoate

C14H18O3 — CID 142037167

IUPACmethyl 3-(1-methoxyethenyl)-5-propylbenzoate
SMILESC=C(OC)c1cc(CCC)cc(C(=O)OC)c1
InChIInChI=1S/C14H18O3/c1-5-6-11-7-12(10(2)16-3)9-13(8-11)14(15)17-4/h7-9H,2,5-6H2,1,3-4H3
InChIKeyRHJCMGBCNWIHMW-UHFFFAOYSA-N
MW234.29 g/mol
LogP3.04
Rot. Bonds5

About methyl 3-(1-methoxyethenyl)-5-propylbenzoate

methyl 3-(1-methoxyethenyl)-5-propylbenzoate (PubChem CID 142037167) has the molecular formula C14H18O3 and a molecular weight of 234.29 g/mol. Its IUPAC name is methyl 3-(1-methoxyethenyl)-5-propylbenzoate.

Molecular Properties

Compound Namemethyl 3-(1-methoxyethenyl)-5-propylbenzoate
PubChem CID142037167
Molecular FormulaC14H18O3
Molecular Weight234.29 g/mol
Exact Mass234.13
IUPAC Namemethyl 3-(1-methoxyethenyl)-5-propylbenzoate
SMILESC=C(OC)c1cc(CCC)cc(C(=O)OC)c1
InChIInChI=1S/C14H18O3/c1-5-6-11-7-12(10(2)16-3)9-13(8-11)14(15)17-4/h7-9H,2,5-6H2,1,3-4H3
InChIKeyRHJCMGBCNWIHMW-UHFFFAOYSA-N
XLogP3.04
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.29
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze methyl 3-(1-methoxyethenyl)-5-propylbenzoate 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

dimethyl 5-decylbenzene-1,3-dicarboxylate
CID 90349980
methyl 3-propylbenzoate
CID 12861009
methyl 3-[2-(3-methoxycarbonyl-5-methylphenyl)ethyl]-5-methylbenzoate
CID 118119638
dimethyl 5-(chloromethyl)benzene-1,3-dicarboxylate
CID 45108192
dimethyl 4-propylpyridine-2,6-dicarboxylate
CID 138532950
methyl 4-[4-(4-propylphenyl)phenyl]benzoate
CID 142331537
methyl 4-hydroxy-6-propylnaphthalene-2-carboxylate
CID 170047349
dimethyl 5-(propylamino)benzene-1,3-dicarboxylate
CID 63091629
[3,5-bis(methoxycarbonyl)phenyl]methyl-trifluoroboranuide
CID 171374200
methyl 3-bromo-5-(3-chloropropyl)benzoate
CID 134648499
methyl 3-ethenyl-5-ethylbenzoate
CID 118269406
bromoethane;dimethyl 5-hydroxybenzene-1,3-dicarboxylate
CID 175420883

Frequently Asked Questions

What is the IUPAC name of methyl 3-(1-methoxyethenyl)-5-propylbenzoate?
The IUPAC name of methyl 3-(1-methoxyethenyl)-5-propylbenzoate (CID 142037167) is methyl 3-(1-methoxyethenyl)-5-propylbenzoate.
What is the SMILES notation for methyl 3-(1-methoxyethenyl)-5-propylbenzoate?
The canonical SMILES for methyl 3-(1-methoxyethenyl)-5-propylbenzoate is C=C(OC)c1cc(CCC)cc(C(=O)OC)c1.
What is the InChIKey of methyl 3-(1-methoxyethenyl)-5-propylbenzoate?
The InChIKey is RHJCMGBCNWIHMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O3/c1-5-6-11-7-12(10(2)16-3)9-13(8-11)14(15)17-4/h7-9H,2,5-6H2,1,3-4H3.
What are the key properties of methyl 3-(1-methoxyethenyl)-5-propylbenzoate?
methyl 3-(1-methoxyethenyl)-5-propylbenzoate has a molecular weight of 234.29 g/mol, XLogP of 3.04, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(1-methoxyethenyl)-5-propylbenzoate is sourced from PubChem (CID 142037167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).