2-methylpropyl 3-(2-dihydroxyphosphanyloxy-4,6-dimethylphenyl)-3-methylbutanoate

C17H27O5P — CID 176979371

IUPAC2-methylpropyl 3-(2-dihydroxyphosphanyloxy-4,6-dimethylphenyl)-3-methylbutanoate
SMILESCc1cc(C)c(C(C)(C)CC(=O)OCC(C)C)c(OP(O)O)c1
InChIInChI=1S/C17H27O5P/c1-11(2)10-21-15(18)9-17(5,6)16-13(4)7-12(3)8-14(16)22-23(19)20/h7-8,11,19-20H,9-10H2,1-6H3
InChIKeyDSWRQPFOWVPKQZ-UHFFFAOYSA-N
MW342.37 g/mol
LogP3.76
Rot. Bonds7

About 2-methylpropyl 3-(2-dihydroxyphosphanyloxy-4,6-dimethylphenyl)-3-methylbutanoate

2-methylpropyl 3-(2-dihydroxyphosphanyloxy-4,6-dimethylphenyl)-3-methylbutanoate (PubChem CID 176979371) has the molecular formula C17H27O5P and a molecular weight of 342.37 g/mol. Its IUPAC name is 2-methylpropyl 3-(2-dihydroxyphosphanyloxy-4,6-dimethylphenyl)-3-methylbutanoate.

Molecular Properties

Compound Name2-methylpropyl 3-(2-dihydroxyphosphanyloxy-4,6-dimethylphenyl)-3-methylbutanoate
PubChem CID176979371
Molecular FormulaC17H27O5P
Molecular Weight342.37 g/mol
Exact Mass342.16
IUPAC Name2-methylpropyl 3-(2-dihydroxyphosphanyloxy-4,6-dimethylphenyl)-3-methylbutanoate
SMILESCc1cc(C)c(C(C)(C)CC(=O)OCC(C)C)c(OP(O)O)c1
InChIInChI=1S/C17H27O5P/c1-11(2)10-21-15(18)9-17(5,6)16-13(4)7-12(3)8-14(16)22-23(19)20/h7-8,11,19-20H,9-10H2,1-6H3
InChIKeyDSWRQPFOWVPKQZ-UHFFFAOYSA-N
XLogP3.76
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.37
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(2-Hydroxy-3'',5''-dimethyl-biphenyl-4-yl)-2-methyl-propionic acid methyl ester
CID 44431929
3-(2,4-Dimethyl-6-methoxyphenyl)-3-methylbutyric acid
CID 601019
3-(2'-Hydroxy-4',6'-dimethylphenyl)-3,3-dimethyl propionic acid
CID 18364698
3-(2-Hydroxy-4,6-dimethylphenyl)-3-methylbutyl 2,2-dimethylpropanoate
CID 172635926
beta-(2-Methoxy-4,6-dimethylphenyl)butyric acid, methyl ester
CID 596126
beta-[2-Methoxy-4,6-dimethylphenyl]butyric acid
CID 596127
3-(2-Hydroxy-3,4,6-trimethylphenyl)-3-methylbutanoic acid
CID 612821
Ethyl 12-hydroxyabieta-8,11,13-trien-20-oate
CID 623234
Methyl 2-(5-hydroxy-2,3,4-trimethylphenyl)propanoate
CID 21596437
Methyl 2-(3-hydroxy-4,5-dimethylphenyl)acetate
CID 85598426
3-[2-(Bis-benzyloxy-phosphoryloxy)-4,6-dimethyl-phenyl]-3-methyl-butyric acid
CID 10600827
Ethyl 2-(2,5-dihydroxy-3,4-dimethylphenyl)acetate
CID 12437174

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 3-(2-dihydroxyphosphanyloxy-4,6-dimethylphenyl)-3-methylbutanoate?
The IUPAC name of 2-methylpropyl 3-(2-dihydroxyphosphanyloxy-4,6-dimethylphenyl)-3-methylbutanoate (CID 176979371) is 2-methylpropyl 3-(2-dihydroxyphosphanyloxy-4,6-dimethylphenyl)-3-methylbutanoate.
What is the SMILES notation for 2-methylpropyl 3-(2-dihydroxyphosphanyloxy-4,6-dimethylphenyl)-3-methylbutanoate?
The canonical SMILES for 2-methylpropyl 3-(2-dihydroxyphosphanyloxy-4,6-dimethylphenyl)-3-methylbutanoate is Cc1cc(C)c(C(C)(C)CC(=O)OCC(C)C)c(OP(O)O)c1.
What is the InChIKey of 2-methylpropyl 3-(2-dihydroxyphosphanyloxy-4,6-dimethylphenyl)-3-methylbutanoate?
The InChIKey is DSWRQPFOWVPKQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27O5P/c1-11(2)10-21-15(18)9-17(5,6)16-13(4)7-12(3)8-14(16)22-23(19)20/h7-8,11,19-20H,9-10H2,1-6H3.
What are the key properties of 2-methylpropyl 3-(2-dihydroxyphosphanyloxy-4,6-dimethylphenyl)-3-methylbutanoate?
2-methylpropyl 3-(2-dihydroxyphosphanyloxy-4,6-dimethylphenyl)-3-methylbutanoate has a molecular weight of 342.37 g/mol, XLogP of 3.76, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 3-(2-dihydroxyphosphanyloxy-4,6-dimethylphenyl)-3-methylbutanoate is sourced from PubChem (CID 176979371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).