benzyl 2-methylprop-2-enoate;butane

C15H22O2 — CID 174907722

IUPACbenzyl 2-methylprop-2-enoate;butane
SMILESC=C(C)C(=O)OCc1ccccc1.CCCC
InChIInChI=1S/C11H12O2.C4H10/c1-9(2)11(12)13-8-10-6-4-3-5-7-10;1-3-4-2/h3-7H,1,8H2,2H3;3-4H2,1-2H3
InChIKeyZQOODKOPZFLENH-UHFFFAOYSA-N
MW234.34 g/mol
LogP4.11
Rot. Bonds4

About benzyl 2-methylprop-2-enoate;butane

benzyl 2-methylprop-2-enoate;butane (PubChem CID 174907722) has the molecular formula C15H22O2 and a molecular weight of 234.34 g/mol. Its IUPAC name is benzyl 2-methylprop-2-enoate;butane.

Molecular Properties

Compound Namebenzyl 2-methylprop-2-enoate;butane
PubChem CID174907722
Molecular FormulaC15H22O2
Molecular Weight234.34 g/mol
Exact Mass234.16
IUPAC Namebenzyl 2-methylprop-2-enoate;butane
SMILESC=C(C)C(=O)OCc1ccccc1.CCCC
InChIInChI=1S/C11H12O2.C4H10/c1-9(2)11(12)13-8-10-6-4-3-5-7-10;1-3-4-2/h3-7H,1,8H2,2H3;3-4H2,1-2H3
InChIKeyZQOODKOPZFLENH-UHFFFAOYSA-N
XLogP4.11
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 54.11
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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Related Compounds

benzyl 2-methylprop-2-enoate;hydrofluoride
CID 161313656
benzyl 2-methyl(113C)prop-2-enoate;benzyl 2-oxo(113C)propanoate
CID 161249019
benzyl 2-methylprop-2-enoate;prop-2-enamide
CID 174871125
benzyl 2-methylidene-5-(2-methylprop-2-enoyloxy)pentanoate
CID 67462298
benzyl 2-methylprop-2-enoate;[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2-methylprop-2-enoate
CID 158265907
benzene-1,3-dicarboxylic acid;benzyl 2-methylprop-2-enoate
CID 70522984
(4-benzoylphenyl)methyl 2-methylprop-2-enoate
CID 140797450
benzyl 2-methylprop-2-enoate;tert-butyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid
CID 20574609
[4-[4-(2-methylprop-2-enoyloxymethyl)-N-(4-phenylphenyl)anilino]phenyl]methyl 2-methylprop-2-enoate
CID 59832811
[4-(benzenesulfonyl)phenyl]methyl 2-methylprop-2-enoate
CID 101049518
benzyl 2-methylprop-2-enoate;benzyl prop-2-enoate;2-methylprop-2-enoic acid;prop-2-enoic acid
CID 158940006
3-O-benzyl 1-O-ethyl 2-methylidenepropanedioate
CID 118947180

Frequently Asked Questions

What is the IUPAC name of benzyl 2-methylprop-2-enoate;butane?
The IUPAC name of benzyl 2-methylprop-2-enoate;butane (CID 174907722) is benzyl 2-methylprop-2-enoate;butane.
What is the SMILES notation for benzyl 2-methylprop-2-enoate;butane?
The canonical SMILES for benzyl 2-methylprop-2-enoate;butane is C=C(C)C(=O)OCc1ccccc1.CCCC.
What is the InChIKey of benzyl 2-methylprop-2-enoate;butane?
The InChIKey is ZQOODKOPZFLENH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O2.C4H10/c1-9(2)11(12)13-8-10-6-4-3-5-7-10;1-3-4-2/h3-7H,1,8H2,2H3;3-4H2,1-2H3.
What are the key properties of benzyl 2-methylprop-2-enoate;butane?
benzyl 2-methylprop-2-enoate;butane has a molecular weight of 234.34 g/mol, XLogP of 4.11, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-methylprop-2-enoate;butane is sourced from PubChem (CID 174907722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).