2-benzylprop-2-enoic acid;ethyl acetate;bis(ethyl 2-phenylprop-2-enoate)

C36H42O8 — CID 174947612

IUPAC2-benzylprop-2-enoic acid;ethyl acetate;bis(ethyl 2-phenylprop-2-enoate)
SMILESC=C(C(=O)OCC)c1ccccc1.C=C(C(=O)OCC)c1ccccc1.C=C(Cc1ccccc1)C(=O)O.CCOC(C)=O
InChIInChI=1S/2C11H12O2.C10H10O2.C4H8O2/c2*1-3-13-11(12)9(2)10-7-5-4-6-8-10;1-8(10(11)12)7-9-5-3-2-4-6-9;1-3-6-4(2)5/h2*4-8H,2-3H2,1H3;2-6H,1,7H2,(H,11,12);3H2,1-2H3
InChIKeyIIOGPFNFEFXJNL-UHFFFAOYSA-N
MW602.72 g/mol
LogP6.97
Rot. Bonds10

About 2-benzylprop-2-enoic acid;ethyl acetate;bis(ethyl 2-phenylprop-2-enoate)

2-benzylprop-2-enoic acid;ethyl acetate;bis(ethyl 2-phenylprop-2-enoate) (PubChem CID 174947612) has the molecular formula C36H42O8 and a molecular weight of 602.72 g/mol. Its IUPAC name is 2-benzylprop-2-enoic acid;ethyl acetate;bis(ethyl 2-phenylprop-2-enoate).

Molecular Properties

Compound Name2-benzylprop-2-enoic acid;ethyl acetate;bis(ethyl 2-phenylprop-2-enoate)
PubChem CID174947612
Molecular FormulaC36H42O8
Molecular Weight602.72 g/mol
Exact Mass602.29
IUPAC Name2-benzylprop-2-enoic acid;ethyl acetate;bis(ethyl 2-phenylprop-2-enoate)
SMILESC=C(C(=O)OCC)c1ccccc1.C=C(C(=O)OCC)c1ccccc1.C=C(Cc1ccccc1)C(=O)O.CCOC(C)=O
InChIInChI=1S/2C11H12O2.C10H10O2.C4H8O2/c2*1-3-13-11(12)9(2)10-7-5-4-6-8-10;1-8(10(11)12)7-9-5-3-2-4-6-9;1-3-6-4(2)5/h2*4-8H,2-3H2,1H3;2-6H,1,7H2,(H,11,12);3H2,1-2H3
InChIKeyIIOGPFNFEFXJNL-UHFFFAOYSA-N
XLogP6.97
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.72
LogP ≤ 56.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-phenylprop-2-enoate;2-methylprop-2-enoic acid
CID 70039514
ethyl 2-[(4-benzoylphenyl)methyl]prop-2-enoate
CID 57466037
ethyl (E)-2-benzyl-3-phenylbut-2-enoate
CID 12996325
ethyl (Z)-3-hydroxy-2,4-diphenylbut-2-enoate
CID 134119528
sodium;2-benzylprop-2-enoic acid;hydride
CID 174441336
benzyl 2-phenylprop-2-enoate;ethyl 2-(4-methylphenyl)prop-2-enoate;ethyl 2-phenylprop-2-enoate;methane;methyl 2-phenylprop-2-enoate
CID 160594780
ethyl 2-(3-phenylmethoxyphenyl)prop-2-enoate
CID 69253409
diphenylmethanimine;ethyl acetate
CID 174383582
hydroxymethyl 2-phenylprop-2-enoate
CID 174271126
benzene;ethyl acetate;3-phenylpropan-1-ol
CID 158644115
azane;ethyl 2,3-dimethyl-4-phenylbut-2-enoate
CID 175226549
ethyl acetate;toluene
CID 66707740

Frequently Asked Questions

What is the IUPAC name of 2-benzylprop-2-enoic acid;ethyl acetate;bis(ethyl 2-phenylprop-2-enoate)?
The IUPAC name of 2-benzylprop-2-enoic acid;ethyl acetate;bis(ethyl 2-phenylprop-2-enoate) (CID 174947612) is 2-benzylprop-2-enoic acid;ethyl acetate;bis(ethyl 2-phenylprop-2-enoate).
What is the SMILES notation for 2-benzylprop-2-enoic acid;ethyl acetate;bis(ethyl 2-phenylprop-2-enoate)?
The canonical SMILES for 2-benzylprop-2-enoic acid;ethyl acetate;bis(ethyl 2-phenylprop-2-enoate) is C=C(C(=O)OCC)c1ccccc1.C=C(C(=O)OCC)c1ccccc1.C=C(Cc1ccccc1)C(=O)O.CCOC(C)=O.
What is the InChIKey of 2-benzylprop-2-enoic acid;ethyl acetate;bis(ethyl 2-phenylprop-2-enoate)?
The InChIKey is IIOGPFNFEFXJNL-UHFFFAOYSA-N. The full InChI is InChI=1S/2C11H12O2.C10H10O2.C4H8O2/c2*1-3-13-11(12)9(2)10-7-5-4-6-8-10;1-8(10(11)12)7-9-5-3-2-4-6-9;1-3-6-4(2)5/h2*4-8H,2-3H2,1H3;2-6H,1,7H2,(H,11,12);3H2,1-2H3.
What are the key properties of 2-benzylprop-2-enoic acid;ethyl acetate;bis(ethyl 2-phenylprop-2-enoate)?
2-benzylprop-2-enoic acid;ethyl acetate;bis(ethyl 2-phenylprop-2-enoate) has a molecular weight of 602.72 g/mol, XLogP of 6.97, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylprop-2-enoic acid;ethyl acetate;bis(ethyl 2-phenylprop-2-enoate) is sourced from PubChem (CID 174947612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).