benzyl (Z)-2-methylbut-2-enoate

C12H14O2 — CID 5368342

IUPACbenzyl (Z)-2-methylbut-2-enoate
SMILESC/C=C(/C)C(=O)OCc1ccccc1
InChIInChI=1S/C12H14O2/c1-3-10(2)12(13)14-9-11-7-5-4-6-8-11/h3-8H,9H2,1-2H3/b10-3-
InChIKeyQRGSTISKDZCDHV-KMKOMSMNSA-N
MW190.24 g/mol
LogP2.70
Rot. Bonds3

About benzyl (Z)-2-methylbut-2-enoate

benzyl (Z)-2-methylbut-2-enoate (PubChem CID 5368342) has the molecular formula C12H14O2 and a molecular weight of 190.24 g/mol. Its IUPAC name is benzyl (Z)-2-methylbut-2-enoate.

Molecular Properties

Compound Namebenzyl (Z)-2-methylbut-2-enoate
PubChem CID5368342
Molecular FormulaC12H14O2
Molecular Weight190.24 g/mol
Exact Mass190.10
IUPAC Namebenzyl (Z)-2-methylbut-2-enoate
SMILESC/C=C(/C)C(=O)OCc1ccccc1
InChIInChI=1S/C12H14O2/c1-3-10(2)12(13)14-9-11-7-5-4-6-8-11/h3-8H,9H2,1-2H3/b10-3-
InChIKeyQRGSTISKDZCDHV-KMKOMSMNSA-N
XLogP2.70
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 ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl (Z)-2-methylbut-2-enoate?
The IUPAC name of benzyl (Z)-2-methylbut-2-enoate (CID 5368342) is benzyl (Z)-2-methylbut-2-enoate.
What is the SMILES notation for benzyl (Z)-2-methylbut-2-enoate?
The canonical SMILES for benzyl (Z)-2-methylbut-2-enoate is C/C=C(/C)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (Z)-2-methylbut-2-enoate?
The InChIKey is QRGSTISKDZCDHV-KMKOMSMNSA-N. The full InChI is InChI=1S/C12H14O2/c1-3-10(2)12(13)14-9-11-7-5-4-6-8-11/h3-8H,9H2,1-2H3/b10-3-.
What are the key properties of benzyl (Z)-2-methylbut-2-enoate?
benzyl (Z)-2-methylbut-2-enoate has a molecular weight of 190.24 g/mol, XLogP of 2.70, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (Z)-2-methylbut-2-enoate is sourced from PubChem (CID 5368342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).