bis(prop-2-enyl) 2-[2-[1-(2-ethoxy-2-oxoethyl)cyclopropyl]ethyl]-2-[(4-methoxycarbonylphenyl)methyl]propanedioate;bis(prop-2-enyl) 2-[(4-methoxycarbonylphenyl)methyl]propanedioate;bis(prop-2-enyl) propanedioate;methyl 4-ethylbenzoate

C64H78O20 — CID 91190874

IUPACbis(prop-2-enyl) 2-[2-[1-(2-ethoxy-2-oxoethyl)cyclopropyl]ethyl]-2-[(4-methoxycarbonylphenyl)methyl]propanedioate;bis(prop-2-enyl) 2-[(4-methoxycarbonylphenyl)methyl]propanedioate;bis(prop-2-enyl) propanedioate;methyl 4-ethylbenzoate
SMILESC=CCOC(=O)C(CCC1(CC(=O)OCC)CC1)(Cc1ccc(C(=O)OC)cc1)C(=O)OCC=C.C=CCOC(=O)C(Cc1ccc(C(=O)OC)cc1)C(=O)OCC=C.C=CCOC(=O)CC(=O)OCC=C.CCc1ccc(C(=O)OC)cc1
InChIInChI=1S/C27H34O8.C18H20O6.C10H12O2.C9H12O4/c1-5-16-34-24(30)27(25(31)35-17-6-2,15-14-26(12-13-26)19-22(28)33-7-3)18-20-8-10-21(11-9-20)23(29)32-4;1-4-10-23-17(20)15(18(21)24-11-5-2)12-13-6-8-14(9-7-13)16(19)22-3;1-3-8-4-6-9(7-5-8)10(11)12-2;1-3-5-12-8(10)7-9(11)13-6-4-2/h5-6,8-11H,1-2,7,12-19H2,3-4H3;4-9,15H,1-2,10-12H2,3H3;4-7H,3H2,1-2H3;3-4H,1-2,5-7H2
InChIKeyMWPKTMOVXWSUSL-UHFFFAOYSA-N
MW1167.31 g/mol
LogP8.93
Rot. Bonds32

About bis(prop-2-enyl) 2-[2-[1-(2-ethoxy-2-oxoethyl)cyclopropyl]ethyl]-2-[(4-methoxycarbonylphenyl)methyl]propanedioate;bis(prop-2-enyl) 2-[(4-methoxycarbonylphenyl)methyl]propanedioate;bis(prop-2-enyl) propanedioate;methyl 4-ethylbenzoate

bis(prop-2-enyl) 2-[2-[1-(2-ethoxy-2-oxoethyl)cyclopropyl]ethyl]-2-[(4-methoxycarbonylphenyl)methyl]propanedioate;bis(prop-2-enyl) 2-[(4-methoxycarbonylphenyl)methyl]propanedioate;bis(prop-2-enyl) propanedioate;methyl 4-ethylbenzoate (PubChem CID 91190874) has the molecular formula C64H78O20 and a molecular weight of 1167.31 g/mol. Its IUPAC name is bis(prop-2-enyl) 2-[2-[1-(2-ethoxy-2-oxoethyl)cyclopropyl]ethyl]-2-[(4-methoxycarbonylphenyl)methyl]propanedioate;bis(prop-2-enyl) 2-[(4-methoxycarbonylphenyl)methyl]propanedioate;bis(prop-2-enyl) propanedioate;methyl 4-ethylbenzoate.

Molecular Properties

Compound Namebis(prop-2-enyl) 2-[2-[1-(2-ethoxy-2-oxoethyl)cyclopropyl]ethyl]-2-[(4-methoxycarbonylphenyl)methyl]propanedioate;bis(prop-2-enyl) 2-[(4-methoxycarbonylphenyl)methyl]propanedioate;bis(prop-2-enyl) propanedioate;methyl 4-ethylbenzoate
PubChem CID91190874
Molecular FormulaC64H78O20
Molecular Weight1167.31 g/mol
Exact Mass1166.51
IUPAC Namebis(prop-2-enyl) 2-[2-[1-(2-ethoxy-2-oxoethyl)cyclopropyl]ethyl]-2-[(4-methoxycarbonylphenyl)methyl]propanedioate;bis(prop-2-enyl) 2-[(4-methoxycarbonylphenyl)methyl]propanedioate;bis(prop-2-enyl) propanedioate;methyl 4-ethylbenzoate
SMILESC=CCOC(=O)C(CCC1(CC(=O)OCC)CC1)(Cc1ccc(C(=O)OC)cc1)C(=O)OCC=C.C=CCOC(=O)C(Cc1ccc(C(=O)OC)cc1)C(=O)OCC=C.C=CCOC(=O)CC(=O)OCC=C.CCc1ccc(C(=O)OC)cc1
InChIInChI=1S/C27H34O8.C18H20O6.C10H12O2.C9H12O4/c1-5-16-34-24(30)27(25(31)35-17-6-2,15-14-26(12-13-26)19-22(28)33-7-3)18-20-8-10-21(11-9-20)23(29)32-4;1-4-10-23-17(20)15(18(21)24-11-5-2)12-13-6-8-14(9-7-13)16(19)22-3;1-3-8-4-6-9(7-5-8)10(11)12-2;1-3-5-12-8(10)7-9(11)13-6-4-2/h5-6,8-11H,1-2,7,12-19H2,3-4H3;4-9,15H,1-2,10-12H2,3H3;4-7H,3H2,1-2H3;3-4H,1-2,5-7H2
InChIKeyMWPKTMOVXWSUSL-UHFFFAOYSA-N
XLogP8.93
TPSA263.00 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds32
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001167.31
LogP ≤ 58.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

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'}

Analyze bis(prop-2-enyl) 2-[2-[1-(2-ethoxy-2-oxoethyl)cyclopropyl]ethyl]-2-[(4-methoxycarbonylphenyl)methyl]propanedioate;bis(prop-2-enyl) 2-[(4-methoxycarbonylphenyl)methyl]propanedioate;bis(prop-2-enyl) propanedioate;methyl 4-ethylbenzoate with MolForge

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Related Compounds

4-[4-[1-(2-ethoxy-2-oxoethyl)cyclopropyl]-2-(hydroxymethyl)butyl]benzoic acid
CID 67499628
methyl 4-(3-ethoxy-2,2-dimethyl-3-oxopropyl)benzoate
CID 125467449
methyl 4-[4-[3-ethoxy-2-formamido-2-[[4-(4-methoxycarbonylphenyl)phenyl]methyl]-3-oxopropyl]phenyl]benzoate
CID 102463057
methyl 4-[2-(1-ethylcyclopropyl)ethyl]benzoate
CID 134382420
diethyl 2-benzylpropanedioate;diethyl 2-benzyl-2-prop-2-enylpropanedioate;1-phenylbut-3-en-1-ol
CID 157138107
(2-ethoxy-2-oxoethyl)-[(4-methoxycarbonylphenyl)methyl]-di(propan-2-yl)phosphanium
CID 3844130
2-ethoxycarbonyl-2-[(4-ethylphenyl)methyl]butanoic acid
CID 103974511
methyl 4-[2,2-bis[di(propan-2-yloxy)phosphoryl]ethyl]benzoate
CID 90976006
methyl 4-[(2R)-2-aminopropyl]benzoate
CID 22823241
[4-(bromomethyl)phenyl]-phenylmethanone;deuterio(fluoro)methane;diethyl 2-[(4-benzoylphenyl)methyl]propanedioate;diethyl 2,2-bis[(4-benzoylphenyl)methyl]propanedioate
CID 158587487
methyl 4-[(E)-2-[2-[1-[2-(ethylamino)-2-oxoethyl]cyclopropyl]ethyl]-4-(2-hydroxyphenyl)but-3-enyl]benzoate
CID 143443658
ethyl (2R)-4-(4-ethylphenyl)-2-hydroxy-2-(trifluoromethyl)pent-4-enoate
CID 102589699

Frequently Asked Questions

What is the IUPAC name of bis(prop-2-enyl) 2-[2-[1-(2-ethoxy-2-oxoethyl)cyclopropyl]ethyl]-2-[(4-methoxycarbonylphenyl)methyl]propanedioate;bis(prop-2-enyl) 2-[(4-methoxycarbonylphenyl)methyl]propanedioate;bis(prop-2-enyl) propanedioate;methyl 4-ethylbenzoate?
The IUPAC name of bis(prop-2-enyl) 2-[2-[1-(2-ethoxy-2-oxoethyl)cyclopropyl]ethyl]-2-[(4-methoxycarbonylphenyl)methyl]propanedioate;bis(prop-2-enyl) 2-[(4-methoxycarbonylphenyl)methyl]propanedioate;bis(prop-2-enyl) propanedioate;methyl 4-ethylbenzoate (CID 91190874) is bis(prop-2-enyl) 2-[2-[1-(2-ethoxy-2-oxoethyl)cyclopropyl]ethyl]-2-[(4-methoxycarbonylphenyl)methyl]propanedioate;bis(prop-2-enyl) 2-[(4-methoxycarbonylphenyl)methyl]propanedioate;bis(prop-2-enyl) propanedioate;methyl 4-ethylbenzoate.
What is the SMILES notation for bis(prop-2-enyl) 2-[2-[1-(2-ethoxy-2-oxoethyl)cyclopropyl]ethyl]-2-[(4-methoxycarbonylphenyl)methyl]propanedioate;bis(prop-2-enyl) 2-[(4-methoxycarbonylphenyl)methyl]propanedioate;bis(prop-2-enyl) propanedioate;methyl 4-ethylbenzoate?
The canonical SMILES for bis(prop-2-enyl) 2-[2-[1-(2-ethoxy-2-oxoethyl)cyclopropyl]ethyl]-2-[(4-methoxycarbonylphenyl)methyl]propanedioate;bis(prop-2-enyl) 2-[(4-methoxycarbonylphenyl)methyl]propanedioate;bis(prop-2-enyl) propanedioate;methyl 4-ethylbenzoate is C=CCOC(=O)C(CCC1(CC(=O)OCC)CC1)(Cc1ccc(C(=O)OC)cc1)C(=O)OCC=C.C=CCOC(=O)C(Cc1ccc(C(=O)OC)cc1)C(=O)OCC=C.C=CCOC(=O)CC(=O)OCC=C.CCc1ccc(C(=O)OC)cc1.
What is the InChIKey of bis(prop-2-enyl) 2-[2-[1-(2-ethoxy-2-oxoethyl)cyclopropyl]ethyl]-2-[(4-methoxycarbonylphenyl)methyl]propanedioate;bis(prop-2-enyl) 2-[(4-methoxycarbonylphenyl)methyl]propanedioate;bis(prop-2-enyl) propanedioate;methyl 4-ethylbenzoate?
The InChIKey is MWPKTMOVXWSUSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34O8.C18H20O6.C10H12O2.C9H12O4/c1-5-16-34-24(30)27(25(31)35-17-6-2,15-14-26(12-13-26)19-22(28)33-7-3)18-20-8-10-21(11-9-20)23(29)32-4;1-4-10-23-17(20)15(18(21)24-11-5-2)12-13-6-8-14(9-7-13)16(19)22-3;1-3-8-4-6-9(7-5-8)10(11)12-2;1-3-5-12-8(10)7-9(11)13-6-4-2/h5-6,8-11H,1-2,7,12-19H2,3-4H3;4-9,15H,1-2,10-12H2,3H3;4-7H,3H2,1-2H3;3-4H,1-2,5-7H2.
What are the key properties of bis(prop-2-enyl) 2-[2-[1-(2-ethoxy-2-oxoethyl)cyclopropyl]ethyl]-2-[(4-methoxycarbonylphenyl)methyl]propanedioate;bis(prop-2-enyl) 2-[(4-methoxycarbonylphenyl)methyl]propanedioate;bis(prop-2-enyl) propanedioate;methyl 4-ethylbenzoate?
bis(prop-2-enyl) 2-[2-[1-(2-ethoxy-2-oxoethyl)cyclopropyl]ethyl]-2-[(4-methoxycarbonylphenyl)methyl]propanedioate;bis(prop-2-enyl) 2-[(4-methoxycarbonylphenyl)methyl]propanedioate;bis(prop-2-enyl) propanedioate;methyl 4-ethylbenzoate has a molecular weight of 1167.31 g/mol, XLogP of 8.93, 32 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for bis(prop-2-enyl) 2-[2-[1-(2-ethoxy-2-oxoethyl)cyclopropyl]ethyl]-2-[(4-methoxycarbonylphenyl)methyl]propanedioate;bis(prop-2-enyl) 2-[(4-methoxycarbonylphenyl)methyl]propanedioate;bis(prop-2-enyl) propanedioate;methyl 4-ethylbenzoate is sourced from PubChem (CID 91190874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).