methyl 4-but-1-enylbenzoate

C12H14O2 — CID 69135322

IUPACmethyl 4-but-1-enylbenzoate
SMILESCCC=Cc1ccc(C(=O)OC)cc1
InChIInChI=1S/C12H14O2/c1-3-4-5-10-6-8-11(9-7-10)12(13)14-2/h4-9H,3H2,1-2H3
InChIKeyCABKTJJRDOXBNZ-UHFFFAOYSA-N
MW190.24 g/mol
LogP2.90
Rot. Bonds3

About methyl 4-but-1-enylbenzoate

methyl 4-but-1-enylbenzoate (PubChem CID 69135322) has the molecular formula C12H14O2 and a molecular weight of 190.24 g/mol. Its IUPAC name is methyl 4-but-1-enylbenzoate.

Molecular Properties

Compound Namemethyl 4-but-1-enylbenzoate
PubChem CID69135322
Molecular FormulaC12H14O2
Molecular Weight190.24 g/mol
Exact Mass190.10
IUPAC Namemethyl 4-but-1-enylbenzoate
SMILESCCC=Cc1ccc(C(=O)OC)cc1
InChIInChI=1S/C12H14O2/c1-3-4-5-10-6-8-11(9-7-10)12(13)14-2/h4-9H,3H2,1-2H3
InChIKeyCABKTJJRDOXBNZ-UHFFFAOYSA-N
XLogP2.90
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.24
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze methyl 4-but-1-enylbenzoate 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 4-[(E)-3-methoxyprop-1-enyl]benzoate
CID 23294752
methyl 4-(3-acetamidoprop-1-enyl)benzoate
CID 169465710
methyl 4-[(E)-5-bromopent-1-enyl]benzoate
CID 21108951
phenyl 4-[(E)-but-1-enyl]benzoate
CID 19373818
methyl 4-(6-hydroxyhex-1-enyl)benzoate
CID 67163381
4-[(E)-2-(4-methoxycarbonylphenyl)ethenyl]benzoic acid
CID 59310556
methyl 4-[2-[4-[2-(4-methoxyphenyl)ethenyl]phenyl]ethenyl]benzoate
CID 77432563
methyl 4-[(E)-3-amino-3-oxoprop-1-enyl]benzoate
CID 82040602
methyl 4-[(Z)-3-methylbut-1-enyl]benzoate
CID 11321666
methyl 4-[(E)-4-methoxy-3-oxobut-1-enyl]benzoate
CID 134965384
methyl 4-[(1Z,3Z)-4-chlorobuta-1,3-dienyl]benzoate
CID 177400447
methyl 4-[(E,3S)-3-hydroxybut-1-enyl]benzoate
CID 177480550

Frequently Asked Questions

What is the IUPAC name of methyl 4-but-1-enylbenzoate?
The IUPAC name of methyl 4-but-1-enylbenzoate (CID 69135322) is methyl 4-but-1-enylbenzoate.
What is the SMILES notation for methyl 4-but-1-enylbenzoate?
The canonical SMILES for methyl 4-but-1-enylbenzoate is CCC=Cc1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-but-1-enylbenzoate?
The InChIKey is CABKTJJRDOXBNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O2/c1-3-4-5-10-6-8-11(9-7-10)12(13)14-2/h4-9H,3H2,1-2H3.
What are the key properties of methyl 4-but-1-enylbenzoate?
methyl 4-but-1-enylbenzoate has a molecular weight of 190.24 g/mol, XLogP of 2.90, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-but-1-enylbenzoate is sourced from PubChem (CID 69135322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).