2-methylprop-1-enyl benzoate

C11H12O2 — CID 10487501

IUPAC2-methylprop-1-enyl benzoate
SMILESCC(C)=COC(=O)c1ccccc1
InChIInChI=1S/C11H12O2/c1-9(2)8-13-11(12)10-6-4-3-5-7-10/h3-8H,1-2H3
InChIKeyAFGDGRUVIRXKFX-UHFFFAOYSA-N
MW176.22 g/mol
LogP2.77
Rot. Bonds2

About 2-methylprop-1-enyl benzoate

2-methylprop-1-enyl benzoate (PubChem CID 10487501) has the molecular formula C11H12O2 and a molecular weight of 176.22 g/mol. Its IUPAC name is 2-methylprop-1-enyl benzoate.

Molecular Properties

Compound Name2-methylprop-1-enyl benzoate
PubChem CID10487501
Molecular FormulaC11H12O2
Molecular Weight176.22 g/mol
Exact Mass176.08
IUPAC Name2-methylprop-1-enyl benzoate
SMILESCC(C)=COC(=O)c1ccccc1
InChIInChI=1S/C11H12O2/c1-9(2)8-13-11(12)10-6-4-3-5-7-10/h3-8H,1-2H3
InChIKeyAFGDGRUVIRXKFX-UHFFFAOYSA-N
XLogP2.77
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.22
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

2-methylprop-1-enyl 4-chlorobenzoate
CID 10703694
(2-methyl-5-oxopenta-1,3-dienyl) benzoate
CID 71364117
ethenyl benzoate;2-methylprop-1-ene
CID 174957134
[(Z)-prop-1-enyl] benzoate
CID 11412549
ethenyl benzoate
CID 158178912
2-methoxyethenyl benzoate
CID 68559568
[(Z)-2-hydroxyhex-1-enyl] benzoate
CID 153325753
CID 69279397
CID 69279397
[(1Z,3Z)-4-methoxybuta-1,3-dienyl] benzoate
CID 102600427
CID 162308474
CID 162308474
(2-chloro-3-phenylprop-1-enyl) benzoate
CID 154172802
2-(dimethylamino)ethenyl benzoate
CID 129240489

Frequently Asked Questions

What is the IUPAC name of 2-methylprop-1-enyl benzoate?
The IUPAC name of 2-methylprop-1-enyl benzoate (CID 10487501) is 2-methylprop-1-enyl benzoate.
What is the SMILES notation for 2-methylprop-1-enyl benzoate?
The canonical SMILES for 2-methylprop-1-enyl benzoate is CC(C)=COC(=O)c1ccccc1.
What is the InChIKey of 2-methylprop-1-enyl benzoate?
The InChIKey is AFGDGRUVIRXKFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O2/c1-9(2)8-13-11(12)10-6-4-3-5-7-10/h3-8H,1-2H3.
What are the key properties of 2-methylprop-1-enyl benzoate?
2-methylprop-1-enyl benzoate has a molecular weight of 176.22 g/mol, XLogP of 2.77, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylprop-1-enyl benzoate is sourced from PubChem (CID 10487501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).