methyl 3-diphenylphosphoryloxy-4-methylpentanoate

C19H23O4P — CID 135065538

IUPACmethyl 3-diphenylphosphoryloxy-4-methylpentanoate
SMILESCOC(=O)CC(OP(=O)(c1ccccc1)c1ccccc1)C(C)C
InChIInChI=1S/C19H23O4P/c1-15(2)18(14-19(20)22-3)23-24(21,16-10-6-4-7-11-16)17-12-8-5-9-13-17/h4-13,15,18H,14H2,1-3H3
InChIKeyIAIGTKDDTLROEF-UHFFFAOYSA-N
MW346.36 g/mol
LogP3.52
Rot. Bonds7

About methyl 3-diphenylphosphoryloxy-4-methylpentanoate

methyl 3-diphenylphosphoryloxy-4-methylpentanoate (PubChem CID 135065538) has the molecular formula C19H23O4P and a molecular weight of 346.36 g/mol. Its IUPAC name is methyl 3-diphenylphosphoryloxy-4-methylpentanoate.

Molecular Properties

Compound Namemethyl 3-diphenylphosphoryloxy-4-methylpentanoate
PubChem CID135065538
Molecular FormulaC19H23O4P
Molecular Weight346.36 g/mol
Exact Mass346.13
IUPAC Namemethyl 3-diphenylphosphoryloxy-4-methylpentanoate
SMILESCOC(=O)CC(OP(=O)(c1ccccc1)c1ccccc1)C(C)C
InChIInChI=1S/C19H23O4P/c1-15(2)18(14-19(20)22-3)23-24(21,16-10-6-4-7-11-16)17-12-8-5-9-13-17/h4-13,15,18H,14H2,1-3H3
InChIKeyIAIGTKDDTLROEF-UHFFFAOYSA-N
XLogP3.52
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.36
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-diphenylphosphoryl-3-phenylpropanoate
CID 139256756
methyl (3R)-3-diphenylphosphoryl-3-phenylpropanoate
CID 102493910
[3,3-dimethylbutan-2-yloxy(phenyl)phosphoryl]benzene
CID 12869475
[(4-diphenylphosphoryloxy-3,3-dimethylpentan-2-yl)oxy-phenylphosphoryl]benzene
CID 90416172
methyl 3-anilino-4-methylpentanoate
CID 86003942
methyl 3-benzamidobutanoate
CID 10857046
dimethyl (3R,4R)-3,4-diphenylhexanedioate
CID 10969442
methyl 3-methyl-4-oxo-4-phenylbutanoate
CID 10774657
methyl (3R)-3-methyl-4-phenylbutanoate
CID 641406
methyl (3R)-3-anilinobutanoate
CID 11333008
methyl 3-(benzylamino)-4-methylpentanoate
CID 11333802
dimethyl 2-(1-phenylethyl)butanedioate
CID 53348868

Frequently Asked Questions

What is the IUPAC name of methyl 3-diphenylphosphoryloxy-4-methylpentanoate?
The IUPAC name of methyl 3-diphenylphosphoryloxy-4-methylpentanoate (CID 135065538) is methyl 3-diphenylphosphoryloxy-4-methylpentanoate.
What is the SMILES notation for methyl 3-diphenylphosphoryloxy-4-methylpentanoate?
The canonical SMILES for methyl 3-diphenylphosphoryloxy-4-methylpentanoate is COC(=O)CC(OP(=O)(c1ccccc1)c1ccccc1)C(C)C.
What is the InChIKey of methyl 3-diphenylphosphoryloxy-4-methylpentanoate?
The InChIKey is IAIGTKDDTLROEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23O4P/c1-15(2)18(14-19(20)22-3)23-24(21,16-10-6-4-7-11-16)17-12-8-5-9-13-17/h4-13,15,18H,14H2,1-3H3.
What are the key properties of methyl 3-diphenylphosphoryloxy-4-methylpentanoate?
methyl 3-diphenylphosphoryloxy-4-methylpentanoate has a molecular weight of 346.36 g/mol, XLogP of 3.52, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-diphenylphosphoryloxy-4-methylpentanoate is sourced from PubChem (CID 135065538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).