butyl 2-methylidene-4-phenylbut-3-enoate;4-ethoxycarbonyl-2-methylpenta-2,4-dienoic acid;methyl 2-methylprop-2-enoate

C29H38O8 — CID 87773921

IUPACbutyl 2-methylidene-4-phenylbut-3-enoate;4-ethoxycarbonyl-2-methylpenta-2,4-dienoic acid;methyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC.C=C(C=C(C)C(=O)O)C(=O)OCC.C=C(C=Cc1ccccc1)C(=O)OCCCC
InChIInChI=1S/C15H18O2.C9H12O4.C5H8O2/c1-3-4-12-17-15(16)13(2)10-11-14-8-6-5-7-9-14;1-4-13-9(12)7(3)5-6(2)8(10)11;1-4(2)5(6)7-3/h5-11H,2-4,12H2,1H3;5H,3-4H2,1-2H3,(H,10,11);1H2,2-3H3
InChIKeyJPNAADBMKXNFDP-UHFFFAOYSA-N
MW514.62 g/mol
LogP5.47
Rot. Bonds11

About butyl 2-methylidene-4-phenylbut-3-enoate;4-ethoxycarbonyl-2-methylpenta-2,4-dienoic acid;methyl 2-methylprop-2-enoate

butyl 2-methylidene-4-phenylbut-3-enoate;4-ethoxycarbonyl-2-methylpenta-2,4-dienoic acid;methyl 2-methylprop-2-enoate (PubChem CID 87773921) has the molecular formula C29H38O8 and a molecular weight of 514.62 g/mol. Its IUPAC name is butyl 2-methylidene-4-phenylbut-3-enoate;4-ethoxycarbonyl-2-methylpenta-2,4-dienoic acid;methyl 2-methylprop-2-enoate.

Molecular Properties

Compound Namebutyl 2-methylidene-4-phenylbut-3-enoate;4-ethoxycarbonyl-2-methylpenta-2,4-dienoic acid;methyl 2-methylprop-2-enoate
PubChem CID87773921
Molecular FormulaC29H38O8
Molecular Weight514.62 g/mol
Exact Mass514.26
IUPAC Namebutyl 2-methylidene-4-phenylbut-3-enoate;4-ethoxycarbonyl-2-methylpenta-2,4-dienoic acid;methyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC.C=C(C=C(C)C(=O)O)C(=O)OCC.C=C(C=Cc1ccccc1)C(=O)OCCCC
InChIInChI=1S/C15H18O2.C9H12O4.C5H8O2/c1-3-4-12-17-15(16)13(2)10-11-14-8-6-5-7-9-14;1-4-13-9(12)7(3)5-6(2)8(10)11;1-4(2)5(6)7-3/h5-11H,2-4,12H2,1H3;5H,3-4H2,1-2H3,(H,10,11);1H2,2-3H3
InChIKeyJPNAADBMKXNFDP-UHFFFAOYSA-N
XLogP5.47
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.62
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze butyl 2-methylidene-4-phenylbut-3-enoate;4-ethoxycarbonyl-2-methylpenta-2,4-dienoic acid;methyl 2-methylprop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

butyl 2-methylidene-4-phenylbut-3-enoate;2-hydroxyethyl 2-methylprop-2-enoate
CID 88665483
4-butoxycarbonyl-2-methylpenta-2,4-dienoic acid;prop-2-enoic acid;styrene
CID 87703422
ethyl 2-methylidene-4-phenylbut-3-enoate
CID 54282000
methyl 2-methylidene-4-phenylbut-3-enoate;methyl 2-methylprop-2-enoate
CID 87484967
4-(3-hydroxypropoxycarbonyl)-2-methylpenta-2,4-dienoic acid;methyl 2-methylprop-2-enoate
CID 88625821
methyl 2-methylprop-2-enoate;octan-3-yl 2-methylidene-4-phenylbut-3-enoate
CID 88695550
2-methylidenebutanedioic acid;methyl 2-methylprop-2-enoate;octadecyl 2-methylidene-4-phenylpent-3-enoate
CID 88695133
butan-2-yl 2-methylidene-4-phenylbut-3-enoate;butyl prop-2-enoate;2-hydroxyethyl 2-methylprop-2-enoate
CID 88689251
butyl prop-2-enoate;methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid;prop-2-enamide;styrene
CID 160851195
butyl 2-aminobenzoate;ethyl 2-aminobenzoate;methyl 3-phenylprop-2-enoate
CID 67780532
butyl prop-2-enoate;ethenyl(trimethyl)silane;methyl 2-methylprop-2-enoate;styrene
CID 174489864
octadecyl 2-methylprop-2-enoate;4-phenylbut-3-enoic acid
CID 174890269

Frequently Asked Questions

What is the IUPAC name of butyl 2-methylidene-4-phenylbut-3-enoate;4-ethoxycarbonyl-2-methylpenta-2,4-dienoic acid;methyl 2-methylprop-2-enoate?
The IUPAC name of butyl 2-methylidene-4-phenylbut-3-enoate;4-ethoxycarbonyl-2-methylpenta-2,4-dienoic acid;methyl 2-methylprop-2-enoate (CID 87773921) is butyl 2-methylidene-4-phenylbut-3-enoate;4-ethoxycarbonyl-2-methylpenta-2,4-dienoic acid;methyl 2-methylprop-2-enoate.
What is the SMILES notation for butyl 2-methylidene-4-phenylbut-3-enoate;4-ethoxycarbonyl-2-methylpenta-2,4-dienoic acid;methyl 2-methylprop-2-enoate?
The canonical SMILES for butyl 2-methylidene-4-phenylbut-3-enoate;4-ethoxycarbonyl-2-methylpenta-2,4-dienoic acid;methyl 2-methylprop-2-enoate is C=C(C)C(=O)OC.C=C(C=C(C)C(=O)O)C(=O)OCC.C=C(C=Cc1ccccc1)C(=O)OCCCC.
What is the InChIKey of butyl 2-methylidene-4-phenylbut-3-enoate;4-ethoxycarbonyl-2-methylpenta-2,4-dienoic acid;methyl 2-methylprop-2-enoate?
The InChIKey is JPNAADBMKXNFDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O2.C9H12O4.C5H8O2/c1-3-4-12-17-15(16)13(2)10-11-14-8-6-5-7-9-14;1-4-13-9(12)7(3)5-6(2)8(10)11;1-4(2)5(6)7-3/h5-11H,2-4,12H2,1H3;5H,3-4H2,1-2H3,(H,10,11);1H2,2-3H3.
What are the key properties of butyl 2-methylidene-4-phenylbut-3-enoate;4-ethoxycarbonyl-2-methylpenta-2,4-dienoic acid;methyl 2-methylprop-2-enoate?
butyl 2-methylidene-4-phenylbut-3-enoate;4-ethoxycarbonyl-2-methylpenta-2,4-dienoic acid;methyl 2-methylprop-2-enoate has a molecular weight of 514.62 g/mol, XLogP of 5.47, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-methylidene-4-phenylbut-3-enoate;4-ethoxycarbonyl-2-methylpenta-2,4-dienoic acid;methyl 2-methylprop-2-enoate is sourced from PubChem (CID 87773921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).