methyl 2-methylidene-4-phenylbut-3-enoate;methyl 2-methylprop-2-enoate

C17H20O4 — CID 87484967

IUPACmethyl 2-methylidene-4-phenylbut-3-enoate;methyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC.C=C(C=Cc1ccccc1)C(=O)OC
InChIInChI=1S/C12H12O2.C5H8O2/c1-10(12(13)14-2)8-9-11-6-4-3-5-7-11;1-4(2)5(6)7-3/h3-9H,1H2,2H3;1H2,2-3H3
InChIKeyBIHYEGDWKBHPNK-UHFFFAOYSA-N
MW288.34 g/mol
LogP3.16
Rot. Bonds4

About methyl 2-methylidene-4-phenylbut-3-enoate;methyl 2-methylprop-2-enoate

methyl 2-methylidene-4-phenylbut-3-enoate;methyl 2-methylprop-2-enoate (PubChem CID 87484967) has the molecular formula C17H20O4 and a molecular weight of 288.34 g/mol. Its IUPAC name is methyl 2-methylidene-4-phenylbut-3-enoate;methyl 2-methylprop-2-enoate.

Molecular Properties

Compound Namemethyl 2-methylidene-4-phenylbut-3-enoate;methyl 2-methylprop-2-enoate
PubChem CID87484967
Molecular FormulaC17H20O4
Molecular Weight288.34 g/mol
Exact Mass288.14
IUPAC Namemethyl 2-methylidene-4-phenylbut-3-enoate;methyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC.C=C(C=Cc1ccccc1)C(=O)OC
InChIInChI=1S/C12H12O2.C5H8O2/c1-10(12(13)14-2)8-9-11-6-4-3-5-7-11;1-4(2)5(6)7-3/h3-9H,1H2,2H3;1H2,2-3H3
InChIKeyBIHYEGDWKBHPNK-UHFFFAOYSA-N
XLogP3.16
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

methyl 2-methylprop-2-enoate;3-(2-phenylethenyl)hexa-1,3,5-trienylbenzene
CID 88501534
methyl 2-methylprop-2-enoate;octan-3-yl 2-methylidene-4-phenylbut-3-enoate
CID 88695550
(Z)-but-2-enedioic acid;methyl 2-methylprop-2-enoate;styrene
CID 70445514
methyl 2-methylidene-5-phenylpent-4-enoate;methyl 2-methylprop-2-enoate
CID 66766714
benzene;buta-1,3-diene;methyl 2-methylprop-2-enoate;styrene
CID 159846921
ethyl 2-methylidene-4-phenylbut-3-enoate
CID 54282000
butyl 2-methylidene-4-phenylbut-3-enoate;4-ethoxycarbonyl-2-methylpenta-2,4-dienoic acid;methyl 2-methylprop-2-enoate
CID 87773921
2,9-dimethyl-3-(2-methylidene-4-phenylbut-3-enoyl)oxydec-2-enoic acid;methyl 2-methylprop-2-enoate
CID 175366082
benzene;methane;bis(methyl 2-methylprop-2-enoate)
CID 174531928
benzoic acid;bis(methyl 2-methylprop-2-enoate)
CID 91475407
2-methylprop-2-enoic acid;3-phenylprop-2-enoic acid
CID 157125853
butyl 2-methylidene-4-phenylbut-3-enoate;2-hydroxyethyl 2-methylprop-2-enoate
CID 88665483

Frequently Asked Questions

What is the IUPAC name of methyl 2-methylidene-4-phenylbut-3-enoate;methyl 2-methylprop-2-enoate?
The IUPAC name of methyl 2-methylidene-4-phenylbut-3-enoate;methyl 2-methylprop-2-enoate (CID 87484967) is methyl 2-methylidene-4-phenylbut-3-enoate;methyl 2-methylprop-2-enoate.
What is the SMILES notation for methyl 2-methylidene-4-phenylbut-3-enoate;methyl 2-methylprop-2-enoate?
The canonical SMILES for methyl 2-methylidene-4-phenylbut-3-enoate;methyl 2-methylprop-2-enoate is C=C(C)C(=O)OC.C=C(C=Cc1ccccc1)C(=O)OC.
What is the InChIKey of methyl 2-methylidene-4-phenylbut-3-enoate;methyl 2-methylprop-2-enoate?
The InChIKey is BIHYEGDWKBHPNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O2.C5H8O2/c1-10(12(13)14-2)8-9-11-6-4-3-5-7-11;1-4(2)5(6)7-3/h3-9H,1H2,2H3;1H2,2-3H3.
What are the key properties of methyl 2-methylidene-4-phenylbut-3-enoate;methyl 2-methylprop-2-enoate?
methyl 2-methylidene-4-phenylbut-3-enoate;methyl 2-methylprop-2-enoate has a molecular weight of 288.34 g/mol, XLogP of 3.16, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methylidene-4-phenylbut-3-enoate;methyl 2-methylprop-2-enoate is sourced from PubChem (CID 87484967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).