3-methylbut-3-enyl benzoate

C12H14O2 — CID 521364

IUPAC3-methylbut-3-enyl benzoate
SMILESC=C(C)CCOC(=O)c1ccccc1
InChIInChI=1S/C12H14O2/c1-10(2)8-9-14-12(13)11-6-4-3-5-7-11/h3-7H,1,8-9H2,2H3
InChIKeyBBTRQSDRTFFNSW-UHFFFAOYSA-N
MW190.24 g/mol
LogP2.81
Rot. Bonds4

About 3-methylbut-3-enyl benzoate

3-methylbut-3-enyl benzoate (PubChem CID 521364) has the molecular formula C12H14O2 and a molecular weight of 190.24 g/mol. Its IUPAC name is 3-methylbut-3-enyl benzoate.

Molecular Properties

Compound Name3-methylbut-3-enyl benzoate
PubChem CID521364
Molecular FormulaC12H14O2
Molecular Weight190.24 g/mol
Exact Mass190.10
IUPAC Name3-methylbut-3-enyl benzoate
SMILESC=C(C)CCOC(=O)c1ccccc1
InChIInChI=1S/C12H14O2/c1-10(2)8-9-14-12(13)11-6-4-3-5-7-11/h3-7H,1,8-9H2,2H3
InChIKeyBBTRQSDRTFFNSW-UHFFFAOYSA-N
XLogP2.81
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.24
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methylbut-3-enyl benzoate?
The IUPAC name of 3-methylbut-3-enyl benzoate (CID 521364) is 3-methylbut-3-enyl benzoate.
What is the SMILES notation for 3-methylbut-3-enyl benzoate?
The canonical SMILES for 3-methylbut-3-enyl benzoate is C=C(C)CCOC(=O)c1ccccc1.
What is the InChIKey of 3-methylbut-3-enyl benzoate?
The InChIKey is BBTRQSDRTFFNSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O2/c1-10(2)8-9-14-12(13)11-6-4-3-5-7-11/h3-7H,1,8-9H2,2H3.
What are the key properties of 3-methylbut-3-enyl benzoate?
3-methylbut-3-enyl benzoate has a molecular weight of 190.24 g/mol, XLogP of 2.81, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbut-3-enyl benzoate is sourced from PubChem (CID 521364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).