methyl 4-methoxy-3-(3-methylbut-2-enoxy)benzoate

C14H18O4 — CID 42624942

IUPACmethyl 4-methoxy-3-(3-methylbut-2-enoxy)benzoate
SMILESCOC(=O)c1ccc(OC)c(OCC=C(C)C)c1
InChIInChI=1S/C14H18O4/c1-10(2)7-8-18-13-9-11(14(15)17-4)5-6-12(13)16-3/h5-7,9H,8H2,1-4H3
InChIKeyXZPKQLOOCAEZDB-UHFFFAOYSA-N
MW250.29 g/mol
LogP2.83
Rot. Bonds5

About methyl 4-methoxy-3-(3-methylbut-2-enoxy)benzoate

methyl 4-methoxy-3-(3-methylbut-2-enoxy)benzoate (PubChem CID 42624942) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is methyl 4-methoxy-3-(3-methylbut-2-enoxy)benzoate.

Molecular Properties

Compound Namemethyl 4-methoxy-3-(3-methylbut-2-enoxy)benzoate
PubChem CID42624942
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Namemethyl 4-methoxy-3-(3-methylbut-2-enoxy)benzoate
SMILESCOC(=O)c1ccc(OC)c(OCC=C(C)C)c1
InChIInChI=1S/C14H18O4/c1-10(2)7-8-18-13-9-11(14(15)17-4)5-6-12(13)16-3/h5-7,9H,8H2,1-4H3
InChIKeyXZPKQLOOCAEZDB-UHFFFAOYSA-N
XLogP2.83
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 4-methoxy-3-(3-methylbut-2-enoxy)benzoate 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

methyl 3-tert-butyl-4-(3-methylbut-2-enoxy)benzoate
CID 59571490
methyl 4-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-(3-methylbut-2-enoxy)benzoate
CID 163019498
methyl 4-methoxy-3-(2-methoxyethoxy)benzoate
CID 66876699
methoxymethyl 3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-methoxybenzoate
CID 25066806
methyl 3-(4-bromobutoxy)-4-methoxybenzoate
CID 168958426
[4-methoxy-3-(3-methylbut-2-enoxy)phenyl]methanamine
CID 60879625
1-methoxy-2-(3-methylbut-2-enoxy)benzene
CID 59165590
3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-methoxybenzoic acid;methoxymethyl 3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-methoxybenzoate
CID 162213475
methyl 3-methoxy-4-[3-(2-methoxy-4-methoxycarbonylphenoxy)propoxy]benzoate
CID 15167932
methyl 3-acetyl-4-prop-2-enoxybenzoate
CID 97033850
3-[4-methoxy-3-(3-methylbut-2-enoxy)phenyl]prop-2-en-1-ol
CID 163079433
dimethyl 4-prop-2-enoxybenzene-1,3-dicarboxylate
CID 71377210

Frequently Asked Questions

What is the IUPAC name of methyl 4-methoxy-3-(3-methylbut-2-enoxy)benzoate?
The IUPAC name of methyl 4-methoxy-3-(3-methylbut-2-enoxy)benzoate (CID 42624942) is methyl 4-methoxy-3-(3-methylbut-2-enoxy)benzoate.
What is the SMILES notation for methyl 4-methoxy-3-(3-methylbut-2-enoxy)benzoate?
The canonical SMILES for methyl 4-methoxy-3-(3-methylbut-2-enoxy)benzoate is COC(=O)c1ccc(OC)c(OCC=C(C)C)c1.
What is the InChIKey of methyl 4-methoxy-3-(3-methylbut-2-enoxy)benzoate?
The InChIKey is XZPKQLOOCAEZDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O4/c1-10(2)7-8-18-13-9-11(14(15)17-4)5-6-12(13)16-3/h5-7,9H,8H2,1-4H3.
What are the key properties of methyl 4-methoxy-3-(3-methylbut-2-enoxy)benzoate?
methyl 4-methoxy-3-(3-methylbut-2-enoxy)benzoate has a molecular weight of 250.29 g/mol, XLogP of 2.83, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methoxy-3-(3-methylbut-2-enoxy)benzoate is sourced from PubChem (CID 42624942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).