2-methylpent-2-enyl benzoate

C13H16O2 — CID 67081704

IUPAC2-methylpent-2-enyl benzoate
SMILESCCC=C(C)COC(=O)c1ccccc1
InChIInChI=1S/C13H16O2/c1-3-7-11(2)10-15-13(14)12-8-5-4-6-9-12/h4-9H,3,10H2,1-2H3
InChIKeyUXRBYKVDDWCCBN-UHFFFAOYSA-N
MW204.27 g/mol
LogP3.20
Rot. Bonds4

About 2-methylpent-2-enyl benzoate

2-methylpent-2-enyl benzoate (PubChem CID 67081704) has the molecular formula C13H16O2 and a molecular weight of 204.27 g/mol. Its IUPAC name is 2-methylpent-2-enyl benzoate.

Molecular Properties

Compound Name2-methylpent-2-enyl benzoate
PubChem CID67081704
Molecular FormulaC13H16O2
Molecular Weight204.27 g/mol
Exact Mass204.12
IUPAC Name2-methylpent-2-enyl benzoate
SMILESCCC=C(C)COC(=O)c1ccccc1
InChIInChI=1S/C13H16O2/c1-3-7-11(2)10-15-13(14)12-8-5-4-6-9-12/h4-9H,3,10H2,1-2H3
InChIKeyUXRBYKVDDWCCBN-UHFFFAOYSA-N
XLogP3.20
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(2E,6E)-2,6-dimethyl-10-oxoundeca-2,6-dienyl] benzoate
CID 57418029
[(2E,6E)-8-hydroxy-2,6-dimethylocta-2,6-dienyl] benzoate
CID 11265797
(2-hydroxy-3-methylbut-2-enyl) benzoate
CID 162371830
(4-methyl-2-oxopent-3-enyl) benzoate
CID 102183557
[(2E,6Z,10E,14Z)-16-benzoyloxy-7-(benzoyloxymethyl)-3,11,15-trimethylhexadeca-2,6,10,14-tetraenyl] benzoate
CID 70558302
[(E)-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enyl] benzoate
CID 135032657
CID 158970570
CID 158970570
CID 172688243
CID 172688243
[2-(methylamino)-2-oxoethyl] benzoate
CID 14033068
2-benzoyloxyethyl benzoate;ethene
CID 67969171
3-phenylhex-3-en-2-one
CID 130637770
azane;2-methoxyethyl benzoate
CID 174560204

Frequently Asked Questions

What is the IUPAC name of 2-methylpent-2-enyl benzoate?
The IUPAC name of 2-methylpent-2-enyl benzoate (CID 67081704) is 2-methylpent-2-enyl benzoate.
What is the SMILES notation for 2-methylpent-2-enyl benzoate?
The canonical SMILES for 2-methylpent-2-enyl benzoate is CCC=C(C)COC(=O)c1ccccc1.
What is the InChIKey of 2-methylpent-2-enyl benzoate?
The InChIKey is UXRBYKVDDWCCBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O2/c1-3-7-11(2)10-15-13(14)12-8-5-4-6-9-12/h4-9H,3,10H2,1-2H3.
What are the key properties of 2-methylpent-2-enyl benzoate?
2-methylpent-2-enyl benzoate has a molecular weight of 204.27 g/mol, XLogP of 3.20, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpent-2-enyl benzoate is sourced from PubChem (CID 67081704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).