ethenyl benzoate;2-methylprop-1-ene

C13H16O2 — CID 174957134

IUPACethenyl benzoate;2-methylprop-1-ene
SMILESC=C(C)C.C=COC(=O)c1ccccc1
InChIInChI=1S/C9H8O2.C4H8/c1-2-11-9(10)8-6-4-3-5-7-8;1-4(2)3/h2-7H,1H2;1H2,2-3H3
InChIKeyWYRITMDEXKUGPZ-UHFFFAOYSA-N
MW204.27 g/mol
LogP3.57
Rot. Bonds2

About ethenyl benzoate;2-methylprop-1-ene

ethenyl benzoate;2-methylprop-1-ene (PubChem CID 174957134) has the molecular formula C13H16O2 and a molecular weight of 204.27 g/mol. Its IUPAC name is ethenyl benzoate;2-methylprop-1-ene.

Molecular Properties

Compound Nameethenyl benzoate;2-methylprop-1-ene
PubChem CID174957134
Molecular FormulaC13H16O2
Molecular Weight204.27 g/mol
Exact Mass204.12
IUPAC Nameethenyl benzoate;2-methylprop-1-ene
SMILESC=C(C)C.C=COC(=O)c1ccccc1
InChIInChI=1S/C9H8O2.C4H8/c1-2-11-9(10)8-6-4-3-5-7-8;1-4(2)3/h2-7H,1H2;1H2,2-3H3
InChIKeyWYRITMDEXKUGPZ-UHFFFAOYSA-N
XLogP3.57
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethenyl benzoate
CID 158178912
CID 69279397
CID 69279397
ethenyl benzoate;methyl prop-2-enoate
CID 174376809
1-chloroethenylbenzene;ethenyl acetate
CID 174886349
2-methylprop-1-enyl benzoate
CID 10487501
ethenyl 4-methoxybenzoate;propan-2-one
CID 70140612
benzoyl benzenecarboperoxoate;prop-1-ene
CID 163525367
acetic acid;ethenyl 2,3-diphenylprop-2-enoate
CID 174744472
ethenyl 4-fluorobenzoate
CID 54757351
[(Z)-prop-1-enyl] benzoate
CID 11412549
benzoyl benzoate;2-methylprop-2-enoic acid
CID 87155251
ethenyl acetate;ethenyl 3-bromobenzoate
CID 162047288

Frequently Asked Questions

What is the IUPAC name of ethenyl benzoate;2-methylprop-1-ene?
The IUPAC name of ethenyl benzoate;2-methylprop-1-ene (CID 174957134) is ethenyl benzoate;2-methylprop-1-ene.
What is the SMILES notation for ethenyl benzoate;2-methylprop-1-ene?
The canonical SMILES for ethenyl benzoate;2-methylprop-1-ene is C=C(C)C.C=COC(=O)c1ccccc1.
What is the InChIKey of ethenyl benzoate;2-methylprop-1-ene?
The InChIKey is WYRITMDEXKUGPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O2.C4H8/c1-2-11-9(10)8-6-4-3-5-7-8;1-4(2)3/h2-7H,1H2;1H2,2-3H3.
What are the key properties of ethenyl benzoate;2-methylprop-1-ene?
ethenyl benzoate;2-methylprop-1-ene has a molecular weight of 204.27 g/mol, XLogP of 3.57, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethenyl benzoate;2-methylprop-1-ene is sourced from PubChem (CID 174957134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).