dimethyl (Z)-2-bis(2,4,6-trimethylbenzoyl)phosphanylbut-2-enedioate

C26H29O6P — CID 90094722

IUPACdimethyl (Z)-2-bis(2,4,6-trimethylbenzoyl)phosphanylbut-2-enedioate
SMILESCOC(=O)/C=C(/C(=O)OC)P(C(=O)c1c(C)cc(C)cc1C)C(=O)c1c(C)cc(C)cc1C
InChIInChI=1S/C26H29O6P/c1-14-9-16(3)22(17(4)10-14)25(29)33(20(24(28)32-8)13-21(27)31-7)26(30)23-18(5)11-15(2)12-19(23)6/h9-13H,1-8H3/b20-13-
InChIKeyIIVLVTLKGJRSHV-MOSHPQCFSA-N
MW468.49 g/mol
LogP5.23
Rot. Bonds7

About dimethyl (Z)-2-bis(2,4,6-trimethylbenzoyl)phosphanylbut-2-enedioate

dimethyl (Z)-2-bis(2,4,6-trimethylbenzoyl)phosphanylbut-2-enedioate (PubChem CID 90094722) has the molecular formula C26H29O6P and a molecular weight of 468.49 g/mol. Its IUPAC name is dimethyl (Z)-2-bis(2,4,6-trimethylbenzoyl)phosphanylbut-2-enedioate.

Molecular Properties

Compound Namedimethyl (Z)-2-bis(2,4,6-trimethylbenzoyl)phosphanylbut-2-enedioate
PubChem CID90094722
Molecular FormulaC26H29O6P
Molecular Weight468.49 g/mol
Exact Mass468.17
IUPAC Namedimethyl (Z)-2-bis(2,4,6-trimethylbenzoyl)phosphanylbut-2-enedioate
SMILESCOC(=O)/C=C(/C(=O)OC)P(C(=O)c1c(C)cc(C)cc1C)C(=O)c1c(C)cc(C)cc1C
InChIInChI=1S/C26H29O6P/c1-14-9-16(3)22(17(4)10-14)25(29)33(20(24(28)32-8)13-21(27)31-7)26(30)23-18(5)11-15(2)12-19(23)6/h9-13H,1-8H3/b20-13-
InChIKeyIIVLVTLKGJRSHV-MOSHPQCFSA-N
XLogP5.23
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.49
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze dimethyl (Z)-2-bis(2,4,6-trimethylbenzoyl)phosphanylbut-2-enedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of dimethyl (Z)-2-bis(2,4,6-trimethylbenzoyl)phosphanylbut-2-enedioate?
The IUPAC name of dimethyl (Z)-2-bis(2,4,6-trimethylbenzoyl)phosphanylbut-2-enedioate (CID 90094722) is dimethyl (Z)-2-bis(2,4,6-trimethylbenzoyl)phosphanylbut-2-enedioate.
What is the SMILES notation for dimethyl (Z)-2-bis(2,4,6-trimethylbenzoyl)phosphanylbut-2-enedioate?
The canonical SMILES for dimethyl (Z)-2-bis(2,4,6-trimethylbenzoyl)phosphanylbut-2-enedioate is COC(=O)/C=C(/C(=O)OC)P(C(=O)c1c(C)cc(C)cc1C)C(=O)c1c(C)cc(C)cc1C.
What is the InChIKey of dimethyl (Z)-2-bis(2,4,6-trimethylbenzoyl)phosphanylbut-2-enedioate?
The InChIKey is IIVLVTLKGJRSHV-MOSHPQCFSA-N. The full InChI is InChI=1S/C26H29O6P/c1-14-9-16(3)22(17(4)10-14)25(29)33(20(24(28)32-8)13-21(27)31-7)26(30)23-18(5)11-15(2)12-19(23)6/h9-13H,1-8H3/b20-13-.
What are the key properties of dimethyl (Z)-2-bis(2,4,6-trimethylbenzoyl)phosphanylbut-2-enedioate?
dimethyl (Z)-2-bis(2,4,6-trimethylbenzoyl)phosphanylbut-2-enedioate has a molecular weight of 468.49 g/mol, XLogP of 5.23, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (Z)-2-bis(2,4,6-trimethylbenzoyl)phosphanylbut-2-enedioate is sourced from PubChem (CID 90094722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).