tert-butyl 3-[4-(4-methylpent-3-enyl)phenyl]propanoate

C19H28O2 — CID 57288346

IUPACtert-butyl 3-[4-(4-methylpent-3-enyl)phenyl]propanoate
SMILESCC(C)=CCCc1ccc(CCC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C19H28O2/c1-15(2)7-6-8-16-9-11-17(12-10-16)13-14-18(20)21-19(3,4)5/h7,9-12H,6,8,13-14H2,1-5H3
InChIKeyTYUOUDDMHBJVOA-UHFFFAOYSA-N
MW288.43 g/mol
LogP4.86
Rot. Bonds6

About tert-butyl 3-[4-(4-methylpent-3-enyl)phenyl]propanoate

tert-butyl 3-[4-(4-methylpent-3-enyl)phenyl]propanoate (PubChem CID 57288346) has the molecular formula C19H28O2 and a molecular weight of 288.43 g/mol. Its IUPAC name is tert-butyl 3-[4-(4-methylpent-3-enyl)phenyl]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[4-(4-methylpent-3-enyl)phenyl]propanoate
PubChem CID57288346
Molecular FormulaC19H28O2
Molecular Weight288.43 g/mol
Exact Mass288.21
IUPAC Nametert-butyl 3-[4-(4-methylpent-3-enyl)phenyl]propanoate
SMILESCC(C)=CCCc1ccc(CCC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C19H28O2/c1-15(2)7-6-8-16-9-11-17(12-10-16)13-14-18(20)21-19(3,4)5/h7,9-12H,6,8,13-14H2,1-5H3
InChIKeyTYUOUDDMHBJVOA-UHFFFAOYSA-N
XLogP4.86
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.43
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze tert-butyl 3-[4-(4-methylpent-3-enyl)phenyl]propanoate 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

tert-butyl 4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoate
CID 101184146
tert-butyl 3-(4-methoxyphenyl)propanoate
CID 63896650
methyl 4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoate
CID 59163123
tert-butyl 3-(4-prop-2-enoyloxyphenyl)propanoate
CID 68930141
tert-butyl 3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]propanoate
CID 164529549
methyl 9-[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]nonanoate
CID 90307656
tert-butyl 3-[4-(3-oxobutyl)phenoxy]propanoate
CID 116659062
tert-butyl 3-[4-(propylaminomethyl)phenyl]propanoate
CID 164606764
tert-butyl 4-[4-(3-methoxy-3-oxopropyl)phenoxy]butanoate
CID 160926116
tert-butyl 3-[4-[(2-methoxyethylamino)methyl]phenyl]propanoate
CID 164606767
tert-butyl 3-(3-amino-4-methylphenyl)propanoate
CID 146019725
methyl 1-[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]cyclopropane-1-carboxylate
CID 156541655

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-(4-methylpent-3-enyl)phenyl]propanoate?
The IUPAC name of tert-butyl 3-[4-(4-methylpent-3-enyl)phenyl]propanoate (CID 57288346) is tert-butyl 3-[4-(4-methylpent-3-enyl)phenyl]propanoate.
What is the SMILES notation for tert-butyl 3-[4-(4-methylpent-3-enyl)phenyl]propanoate?
The canonical SMILES for tert-butyl 3-[4-(4-methylpent-3-enyl)phenyl]propanoate is CC(C)=CCCc1ccc(CCC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 3-[4-(4-methylpent-3-enyl)phenyl]propanoate?
The InChIKey is TYUOUDDMHBJVOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O2/c1-15(2)7-6-8-16-9-11-17(12-10-16)13-14-18(20)21-19(3,4)5/h7,9-12H,6,8,13-14H2,1-5H3.
What are the key properties of tert-butyl 3-[4-(4-methylpent-3-enyl)phenyl]propanoate?
tert-butyl 3-[4-(4-methylpent-3-enyl)phenyl]propanoate has a molecular weight of 288.43 g/mol, XLogP of 4.86, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-(4-methylpent-3-enyl)phenyl]propanoate is sourced from PubChem (CID 57288346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).