bis[(E)-2-methyl-3-(4-propan-2-ylphenyl)prop-1-enyl] butanedioate

C30H38O4 — CID 70223360

IUPACbis[(E)-2-methyl-3-(4-propan-2-ylphenyl)prop-1-enyl] butanedioate
SMILESC/C(=C\OC(=O)CCC(=O)O/C=C(\C)Cc1ccc(C(C)C)cc1)Cc1ccc(C(C)C)cc1
InChIInChI=1S/C30H38O4/c1-21(2)27-11-7-25(8-12-27)17-23(5)19-33-29(31)15-16-30(32)34-20-24(6)18-26-9-13-28(14-10-26)22(3)4/h7-14,19-22H,15-18H2,1-6H3/b23-19+,24-20+
InChIKeyZBVYMCFPLGKEIU-BLVCXSLXSA-N
MW462.63 g/mol
LogP7.39
Rot. Bonds11

About bis[(E)-2-methyl-3-(4-propan-2-ylphenyl)prop-1-enyl] butanedioate

bis[(E)-2-methyl-3-(4-propan-2-ylphenyl)prop-1-enyl] butanedioate (PubChem CID 70223360) has the molecular formula C30H38O4 and a molecular weight of 462.63 g/mol. Its IUPAC name is bis[(E)-2-methyl-3-(4-propan-2-ylphenyl)prop-1-enyl] butanedioate.

Molecular Properties

Compound Namebis[(E)-2-methyl-3-(4-propan-2-ylphenyl)prop-1-enyl] butanedioate
PubChem CID70223360
Molecular FormulaC30H38O4
Molecular Weight462.63 g/mol
Exact Mass462.28
IUPAC Namebis[(E)-2-methyl-3-(4-propan-2-ylphenyl)prop-1-enyl] butanedioate
SMILESC/C(=C\OC(=O)CCC(=O)O/C=C(\C)Cc1ccc(C(C)C)cc1)Cc1ccc(C(C)C)cc1
InChIInChI=1S/C30H38O4/c1-21(2)27-11-7-25(8-12-27)17-23(5)19-33-29(31)15-16-30(32)34-20-24(6)18-26-9-13-28(14-10-26)22(3)4/h7-14,19-22H,15-18H2,1-6H3/b23-19+,24-20+
InChIKeyZBVYMCFPLGKEIU-BLVCXSLXSA-N
XLogP7.39
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.63
LogP ≤ 57.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

prop-2-enyl 2-(4-propan-2-ylphenyl)acetate
CID 175438226
[(E)-3-(4-tert-butylphenyl)-2-methylprop-1-enyl] 3-phenylpropanoate
CID 15838342
(E)-1-(4-propan-2-ylphenyl)hex-3-en-2-one
CID 103454334
[2-methyl-3-[4-(2-methylpropyl)phenyl]prop-1-enyl] benzoate
CID 159654601
(Z)-4-methyl-3-[(4-propan-2-ylphenyl)methyl]pent-2-enoic acid
CID 82086217
(4-propan-2-ylphenyl)methyl 2-methylpropanoate
CID 58781802
1-(4-methoxyphenyl)-3-(4-propan-2-ylphenyl)propan-2-one
CID 62620617
1,1-diethoxy-3-(4-propan-2-ylphenyl)propan-2-one
CID 79494965
N-methyl-N-[(4-propan-2-ylphenyl)methyl]acetamide
CID 60631160
(4-propan-2-ylphenyl) 2-phenylacetate
CID 917902
phenyl 2-[4-(4-propan-2-ylphenoxy)phenyl]acetate
CID 158472100
1-(4-methoxyphenyl)-2-(4-propan-2-ylphenyl)ethanone
CID 62622412

Frequently Asked Questions

What is the IUPAC name of bis[(E)-2-methyl-3-(4-propan-2-ylphenyl)prop-1-enyl] butanedioate?
The IUPAC name of bis[(E)-2-methyl-3-(4-propan-2-ylphenyl)prop-1-enyl] butanedioate (CID 70223360) is bis[(E)-2-methyl-3-(4-propan-2-ylphenyl)prop-1-enyl] butanedioate.
What is the SMILES notation for bis[(E)-2-methyl-3-(4-propan-2-ylphenyl)prop-1-enyl] butanedioate?
The canonical SMILES for bis[(E)-2-methyl-3-(4-propan-2-ylphenyl)prop-1-enyl] butanedioate is C/C(=C\OC(=O)CCC(=O)O/C=C(\C)Cc1ccc(C(C)C)cc1)Cc1ccc(C(C)C)cc1.
What is the InChIKey of bis[(E)-2-methyl-3-(4-propan-2-ylphenyl)prop-1-enyl] butanedioate?
The InChIKey is ZBVYMCFPLGKEIU-BLVCXSLXSA-N. The full InChI is InChI=1S/C30H38O4/c1-21(2)27-11-7-25(8-12-27)17-23(5)19-33-29(31)15-16-30(32)34-20-24(6)18-26-9-13-28(14-10-26)22(3)4/h7-14,19-22H,15-18H2,1-6H3/b23-19+,24-20+.
What are the key properties of bis[(E)-2-methyl-3-(4-propan-2-ylphenyl)prop-1-enyl] butanedioate?
bis[(E)-2-methyl-3-(4-propan-2-ylphenyl)prop-1-enyl] butanedioate has a molecular weight of 462.63 g/mol, XLogP of 7.39, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(E)-2-methyl-3-(4-propan-2-ylphenyl)prop-1-enyl] butanedioate is sourced from PubChem (CID 70223360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).