bis[4-(2-methylpropoxycarbonyl)phenyl] 2-methylidenebutanedioate

C27H30O8 — CID 175519259

IUPACbis[4-(2-methylpropoxycarbonyl)phenyl] 2-methylidenebutanedioate
SMILESC=C(CC(=O)Oc1ccc(C(=O)OCC(C)C)cc1)C(=O)Oc1ccc(C(=O)OCC(C)C)cc1
InChIInChI=1S/C27H30O8/c1-17(2)15-32-26(30)20-6-10-22(11-7-20)34-24(28)14-19(5)25(29)35-23-12-8-21(9-13-23)27(31)33-16-18(3)4/h6-13,17-18H,5,14-16H2,1-4H3
InChIKeyRQKRTYYUALBMNP-UHFFFAOYSA-N
MW482.53 g/mol
LogP4.77
Rot. Bonds11

About bis[4-(2-methylpropoxycarbonyl)phenyl] 2-methylidenebutanedioate

bis[4-(2-methylpropoxycarbonyl)phenyl] 2-methylidenebutanedioate (PubChem CID 175519259) has the molecular formula C27H30O8 and a molecular weight of 482.53 g/mol. Its IUPAC name is bis[4-(2-methylpropoxycarbonyl)phenyl] 2-methylidenebutanedioate.

Molecular Properties

Compound Namebis[4-(2-methylpropoxycarbonyl)phenyl] 2-methylidenebutanedioate
PubChem CID175519259
Molecular FormulaC27H30O8
Molecular Weight482.53 g/mol
Exact Mass482.19
IUPAC Namebis[4-(2-methylpropoxycarbonyl)phenyl] 2-methylidenebutanedioate
SMILESC=C(CC(=O)Oc1ccc(C(=O)OCC(C)C)cc1)C(=O)Oc1ccc(C(=O)OCC(C)C)cc1
InChIInChI=1S/C27H30O8/c1-17(2)15-32-26(30)20-6-10-22(11-7-20)34-24(28)14-19(5)25(29)35-23-12-8-21(9-13-23)27(31)33-16-18(3)4/h6-13,17-18H,5,14-16H2,1-4H3
InChIKeyRQKRTYYUALBMNP-UHFFFAOYSA-N
XLogP4.77
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.53
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[4-(2-methylpropoxycarbonyl)phenyl] 4-(2-methylpropoxy)benzoate
CID 17149614
2-methylpropyl 4-[2-(4-methoxyphenoxy)acetyl]oxybenzoate
CID 17149601
2-methylpropyl 4-aminobenzoate
CID 23616374
2-methylpropyl 4-[2-(2,4-dibromo-6-methylphenoxy)acetyl]oxybenzoate
CID 17149590
2-methylpropyl 4-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)benzoate
CID 91748919
1-O-[4-[4-[2-(2-fluoroprop-2-enoyloxy)ethoxy]benzoyl]oxyphenyl] 4-O-methyl 2-methylidenebutanedioate
CID 139409188
[4-(2-methylpropoxycarbonyl)phenyl] 5-bromofuran-2-carboxylate
CID 17149583
2-methylpropyl 4-(hydroxymethyl)benzoate
CID 150293038
cesium 4-(2-methylpropoxycarbonyl)benzoate
CID 175246197
2-methylpropyl 4-hydroxybenzoate;propan-2-yl 4-hydroxybenzoate
CID 70155942
[4-(2-methylpropoxycarbonyl)phenyl] 2,4-dichlorobenzoate
CID 17149557
bis(4-nonylphenyl) 2-methylidenebutanedioate
CID 70408162

Frequently Asked Questions

What is the IUPAC name of bis[4-(2-methylpropoxycarbonyl)phenyl] 2-methylidenebutanedioate?
The IUPAC name of bis[4-(2-methylpropoxycarbonyl)phenyl] 2-methylidenebutanedioate (CID 175519259) is bis[4-(2-methylpropoxycarbonyl)phenyl] 2-methylidenebutanedioate.
What is the SMILES notation for bis[4-(2-methylpropoxycarbonyl)phenyl] 2-methylidenebutanedioate?
The canonical SMILES for bis[4-(2-methylpropoxycarbonyl)phenyl] 2-methylidenebutanedioate is C=C(CC(=O)Oc1ccc(C(=O)OCC(C)C)cc1)C(=O)Oc1ccc(C(=O)OCC(C)C)cc1.
What is the InChIKey of bis[4-(2-methylpropoxycarbonyl)phenyl] 2-methylidenebutanedioate?
The InChIKey is RQKRTYYUALBMNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30O8/c1-17(2)15-32-26(30)20-6-10-22(11-7-20)34-24(28)14-19(5)25(29)35-23-12-8-21(9-13-23)27(31)33-16-18(3)4/h6-13,17-18H,5,14-16H2,1-4H3.
What are the key properties of bis[4-(2-methylpropoxycarbonyl)phenyl] 2-methylidenebutanedioate?
bis[4-(2-methylpropoxycarbonyl)phenyl] 2-methylidenebutanedioate has a molecular weight of 482.53 g/mol, XLogP of 4.77, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis[4-(2-methylpropoxycarbonyl)phenyl] 2-methylidenebutanedioate is sourced from PubChem (CID 175519259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).