diethyl 2-benzylpropanedioate;diethyl 2-benzyl-2-prop-2-enylpropanedioate;1-phenylbut-3-en-1-ol

C41H52O9 — CID 157138107

IUPACdiethyl 2-benzylpropanedioate;diethyl 2-benzyl-2-prop-2-enylpropanedioate;1-phenylbut-3-en-1-ol
SMILESC=CCC(Cc1ccccc1)(C(=O)OCC)C(=O)OCC.C=CCC(O)c1ccccc1.CCOC(=O)C(Cc1ccccc1)C(=O)OCC
InChIInChI=1S/C17H22O4.C14H18O4.C10H12O/c1-4-12-17(15(18)20-5-2,16(19)21-6-3)13-14-10-8-7-9-11-14;1-3-17-13(15)12(14(16)18-4-2)10-11-8-6-5-7-9-11;1-2-6-10(11)9-7-4-3-5-8-9/h4,7-11H,1,5-6,12-13H2,2-3H3;5-9,12H,3-4,10H2,1-2H3;2-5,7-8,10-11H,1,6H2
InChIKeyAJWDJUAKOGZFDZ-UHFFFAOYSA-N
MW688.86 g/mol
LogP7.19
Rot. Bonds17

About diethyl 2-benzylpropanedioate;diethyl 2-benzyl-2-prop-2-enylpropanedioate;1-phenylbut-3-en-1-ol

diethyl 2-benzylpropanedioate;diethyl 2-benzyl-2-prop-2-enylpropanedioate;1-phenylbut-3-en-1-ol (PubChem CID 157138107) has the molecular formula C41H52O9 and a molecular weight of 688.86 g/mol. Its IUPAC name is diethyl 2-benzylpropanedioate;diethyl 2-benzyl-2-prop-2-enylpropanedioate;1-phenylbut-3-en-1-ol.

Molecular Properties

Compound Namediethyl 2-benzylpropanedioate;diethyl 2-benzyl-2-prop-2-enylpropanedioate;1-phenylbut-3-en-1-ol
PubChem CID157138107
Molecular FormulaC41H52O9
Molecular Weight688.86 g/mol
Exact Mass688.36
IUPAC Namediethyl 2-benzylpropanedioate;diethyl 2-benzyl-2-prop-2-enylpropanedioate;1-phenylbut-3-en-1-ol
SMILESC=CCC(Cc1ccccc1)(C(=O)OCC)C(=O)OCC.C=CCC(O)c1ccccc1.CCOC(=O)C(Cc1ccccc1)C(=O)OCC
InChIInChI=1S/C17H22O4.C14H18O4.C10H12O/c1-4-12-17(15(18)20-5-2,16(19)21-6-3)13-14-10-8-7-9-11-14;1-3-17-13(15)12(14(16)18-4-2)10-11-8-6-5-7-9-11;1-2-6-10(11)9-7-4-3-5-8-9/h4,7-11H,1,5-6,12-13H2,2-3H3;5-9,12H,3-4,10H2,1-2H3;2-5,7-8,10-11H,1,6H2
InChIKeyAJWDJUAKOGZFDZ-UHFFFAOYSA-N
XLogP7.19
TPSA125.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.86
LogP ≤ 57.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

ethyl (2S)-2-acetyl-2-benzylpent-4-enoate
CID 134961684
ethyl 2-benzyl-2-(methylsulfanylmethyl)-3-oxobutanoate;ethyl 2-benzyl-3-oxobutanoate
CID 159519000
2,2-dibenzyl-3-ethoxy-3-oxopropanoic acid
CID 14551025
(2S)-2-benzyl-3-ethoxy-3-oxopropanoic acid
CID 879209
2-benzyl-3-ethoxy-3-oxopropanoic acid;ethane
CID 91542343
4-benzyl-5-ethoxy-4-ethoxycarbonyl-5-oxopentanoic acid
CID 5098783
ethyl 3-phenylhex-5-enoate
CID 11481375
2-benzyl-2-ethoxycarbonylpentanoic acid
CID 103973697
3-benzyl-3-prop-2-enylpentane-2,4-dione
CID 154723587
[4-(bromomethyl)phenyl]-phenylmethanone;deuterio(fluoro)methane;diethyl 2-[(4-benzoylphenyl)methyl]propanedioate;diethyl 2,2-bis[(4-benzoylphenyl)methyl]propanedioate
CID 158587487
1-O,1-O-diethyl 5-O-methyl (Z)-1-benzylpent-3-ene-1,1,5-tricarboxylate
CID 177430433
ethyl (2R)-2-benzyl-3-oxopentanoate
CID 102294334

Frequently Asked Questions

What is the IUPAC name of diethyl 2-benzylpropanedioate;diethyl 2-benzyl-2-prop-2-enylpropanedioate;1-phenylbut-3-en-1-ol?
The IUPAC name of diethyl 2-benzylpropanedioate;diethyl 2-benzyl-2-prop-2-enylpropanedioate;1-phenylbut-3-en-1-ol (CID 157138107) is diethyl 2-benzylpropanedioate;diethyl 2-benzyl-2-prop-2-enylpropanedioate;1-phenylbut-3-en-1-ol.
What is the SMILES notation for diethyl 2-benzylpropanedioate;diethyl 2-benzyl-2-prop-2-enylpropanedioate;1-phenylbut-3-en-1-ol?
The canonical SMILES for diethyl 2-benzylpropanedioate;diethyl 2-benzyl-2-prop-2-enylpropanedioate;1-phenylbut-3-en-1-ol is C=CCC(Cc1ccccc1)(C(=O)OCC)C(=O)OCC.C=CCC(O)c1ccccc1.CCOC(=O)C(Cc1ccccc1)C(=O)OCC.
What is the InChIKey of diethyl 2-benzylpropanedioate;diethyl 2-benzyl-2-prop-2-enylpropanedioate;1-phenylbut-3-en-1-ol?
The InChIKey is AJWDJUAKOGZFDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O4.C14H18O4.C10H12O/c1-4-12-17(15(18)20-5-2,16(19)21-6-3)13-14-10-8-7-9-11-14;1-3-17-13(15)12(14(16)18-4-2)10-11-8-6-5-7-9-11;1-2-6-10(11)9-7-4-3-5-8-9/h4,7-11H,1,5-6,12-13H2,2-3H3;5-9,12H,3-4,10H2,1-2H3;2-5,7-8,10-11H,1,6H2.
What are the key properties of diethyl 2-benzylpropanedioate;diethyl 2-benzyl-2-prop-2-enylpropanedioate;1-phenylbut-3-en-1-ol?
diethyl 2-benzylpropanedioate;diethyl 2-benzyl-2-prop-2-enylpropanedioate;1-phenylbut-3-en-1-ol has a molecular weight of 688.86 g/mol, XLogP of 7.19, 17 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-benzylpropanedioate;diethyl 2-benzyl-2-prop-2-enylpropanedioate;1-phenylbut-3-en-1-ol is sourced from PubChem (CID 157138107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).