[4-[(4-diphenylphosphorylcarbonyl-3,5-dimethylphenyl)methoxy]-2-ethyl-2-methylbutyl] (E)-4-methylhex-2-enoate

C36H45O5P — CID 144597412

IUPAC[4-[(4-diphenylphosphorylcarbonyl-3,5-dimethylphenyl)methoxy]-2-ethyl-2-methylbutyl] (E)-4-methylhex-2-enoate
SMILESCCC(C)/C=C/C(=O)OCC(C)(CC)CCOCc1cc(C)c(C(=O)P(=O)(c2ccccc2)c2ccccc2)c(C)c1
InChIInChI=1S/C36H45O5P/c1-7-27(3)19-20-33(37)41-26-36(6,8-2)21-22-40-25-30-23-28(4)34(29(5)24-30)35(38)42(39,31-15-11-9-12-16-31)32-17-13-10-14-18-32/h9-20,23-24,27H,7-8,21-22,25-26H2,1-6H3/b20-19+
InChIKeySGLMQLQKFHLZFW-FMQUCBEESA-N
MW588.73 g/mol
LogP7.93
Rot. Bonds15

About [4-[(4-diphenylphosphorylcarbonyl-3,5-dimethylphenyl)methoxy]-2-ethyl-2-methylbutyl] (E)-4-methylhex-2-enoate

[4-[(4-diphenylphosphorylcarbonyl-3,5-dimethylphenyl)methoxy]-2-ethyl-2-methylbutyl] (E)-4-methylhex-2-enoate (PubChem CID 144597412) has the molecular formula C36H45O5P and a molecular weight of 588.73 g/mol. Its IUPAC name is [4-[(4-diphenylphosphorylcarbonyl-3,5-dimethylphenyl)methoxy]-2-ethyl-2-methylbutyl] (E)-4-methylhex-2-enoate.

Molecular Properties

Compound Name[4-[(4-diphenylphosphorylcarbonyl-3,5-dimethylphenyl)methoxy]-2-ethyl-2-methylbutyl] (E)-4-methylhex-2-enoate
PubChem CID144597412
Molecular FormulaC36H45O5P
Molecular Weight588.73 g/mol
Exact Mass588.30
IUPAC Name[4-[(4-diphenylphosphorylcarbonyl-3,5-dimethylphenyl)methoxy]-2-ethyl-2-methylbutyl] (E)-4-methylhex-2-enoate
SMILESCCC(C)/C=C/C(=O)OCC(C)(CC)CCOCc1cc(C)c(C(=O)P(=O)(c2ccccc2)c2ccccc2)c(C)c1
InChIInChI=1S/C36H45O5P/c1-7-27(3)19-20-33(37)41-26-36(6,8-2)21-22-40-25-30-23-28(4)34(29(5)24-30)35(38)42(39,31-15-11-9-12-16-31)32-17-13-10-14-18-32/h9-20,23-24,27H,7-8,21-22,25-26H2,1-6H3/b20-19+
InChIKeySGLMQLQKFHLZFW-FMQUCBEESA-N
XLogP7.93
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.73
LogP ≤ 57.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2,6-dimethyl-4-(sulfanylmethyl)phenyl]-diphenylphosphorylmethanone
CID 88978120
N'-[1-[2-[2-[[2-(3-diphenylphosphorylcarbonyl-2,4,6-trimethylanilino)-2-oxoacetyl]amino]propoxymethyl]-2-methylbutoxy]propan-2-yl]-N-(3-diphenylphosphorylcarbonyl-2,4,6-trimethylphenyl)oxamide
CID 170545349
ethyl (Z,4R)-4-methyl-5-phenylmethoxypent-2-enoate
CID 11253675
diphenylphosphoryl-(2,4,6-trimethylphenyl)methanone;oxophosphane
CID 118610994
diphenylphosphoryl-[4-[[(4-diphenylphosphorylcarbonyl-3,5-dimethylphenyl)methyldisulfanyl]methyl]-2,6-dimethylphenyl]methanone
CID 146633194
2,2-bis[[2-(3-diphenylphosphorylcarbonyl-2,4,6-trimethylphenoxy)acetyl]oxymethyl]butyl 2-(3-diphenylphosphorylcarbonyl-2,4,6-trimethylphenoxy)acetate
CID 138551163
4-O-[(4-diphenylphosphorylcarbonyl-3,5-dimethylphenyl)methyl] 1-O-[2-(prop-2-enoylamino)ethyl] butanedioate
CID 118234152
(2-diphenylphosphorylcarbonyl-3,5-dimethylphenyl)methyl prop-2-enoate
CID 118231450
ethyl (E,4S)-4-methyl-6-(phenylmethoxymethoxy)hex-2-enoate
CID 10957295
4-[2-[ethoxy(phenyl)phosphoryl]carbonylbenzoyl]oxybutyl 2-[ethoxy(phenyl)phosphoryl]carbonylbenzoate;[4-[phenyl-(2,4,6-trimethylbenzoyl)phosphoryl]phenyl]methyl 2,2-dimethylbutanoate
CID 161000292
ethyl (E,4S,5R)-5-hydroxy-4-methyl-7-phenylmethoxyhept-2-enoate
CID 101420262
CID 157152357
CID 157152357

Frequently Asked Questions

What is the IUPAC name of [4-[(4-diphenylphosphorylcarbonyl-3,5-dimethylphenyl)methoxy]-2-ethyl-2-methylbutyl] (E)-4-methylhex-2-enoate?
The IUPAC name of [4-[(4-diphenylphosphorylcarbonyl-3,5-dimethylphenyl)methoxy]-2-ethyl-2-methylbutyl] (E)-4-methylhex-2-enoate (CID 144597412) is [4-[(4-diphenylphosphorylcarbonyl-3,5-dimethylphenyl)methoxy]-2-ethyl-2-methylbutyl] (E)-4-methylhex-2-enoate.
What is the SMILES notation for [4-[(4-diphenylphosphorylcarbonyl-3,5-dimethylphenyl)methoxy]-2-ethyl-2-methylbutyl] (E)-4-methylhex-2-enoate?
The canonical SMILES for [4-[(4-diphenylphosphorylcarbonyl-3,5-dimethylphenyl)methoxy]-2-ethyl-2-methylbutyl] (E)-4-methylhex-2-enoate is CCC(C)/C=C/C(=O)OCC(C)(CC)CCOCc1cc(C)c(C(=O)P(=O)(c2ccccc2)c2ccccc2)c(C)c1.
What is the InChIKey of [4-[(4-diphenylphosphorylcarbonyl-3,5-dimethylphenyl)methoxy]-2-ethyl-2-methylbutyl] (E)-4-methylhex-2-enoate?
The InChIKey is SGLMQLQKFHLZFW-FMQUCBEESA-N. The full InChI is InChI=1S/C36H45O5P/c1-7-27(3)19-20-33(37)41-26-36(6,8-2)21-22-40-25-30-23-28(4)34(29(5)24-30)35(38)42(39,31-15-11-9-12-16-31)32-17-13-10-14-18-32/h9-20,23-24,27H,7-8,21-22,25-26H2,1-6H3/b20-19+.
What are the key properties of [4-[(4-diphenylphosphorylcarbonyl-3,5-dimethylphenyl)methoxy]-2-ethyl-2-methylbutyl] (E)-4-methylhex-2-enoate?
[4-[(4-diphenylphosphorylcarbonyl-3,5-dimethylphenyl)methoxy]-2-ethyl-2-methylbutyl] (E)-4-methylhex-2-enoate has a molecular weight of 588.73 g/mol, XLogP of 7.93, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-diphenylphosphorylcarbonyl-3,5-dimethylphenyl)methoxy]-2-ethyl-2-methylbutyl] (E)-4-methylhex-2-enoate is sourced from PubChem (CID 144597412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).