(2-tert-butyl-4-methylphenyl) 3-[propan-2-yl(propan-2-yloxy)phosphoryl]oxypropanoate

C20H33O5P — CID 57010309

IUPAC(2-tert-butyl-4-methylphenyl) 3-[propan-2-yl(propan-2-yloxy)phosphoryl]oxypropanoate
SMILESCc1ccc(OC(=O)CCOP(=O)(OC(C)C)C(C)C)c(C(C)(C)C)c1
InChIInChI=1S/C20H33O5P/c1-14(2)25-26(22,15(3)4)23-12-11-19(21)24-18-10-9-16(5)13-17(18)20(6,7)8/h9-10,13-15H,11-12H2,1-8H3
InChIKeyGFWSVYPPLTWUSA-UHFFFAOYSA-N
MW384.45 g/mol
LogP5.63
Rot. Bonds8

About (2-tert-butyl-4-methylphenyl) 3-[propan-2-yl(propan-2-yloxy)phosphoryl]oxypropanoate

(2-tert-butyl-4-methylphenyl) 3-[propan-2-yl(propan-2-yloxy)phosphoryl]oxypropanoate (PubChem CID 57010309) has the molecular formula C20H33O5P and a molecular weight of 384.45 g/mol. Its IUPAC name is (2-tert-butyl-4-methylphenyl) 3-[propan-2-yl(propan-2-yloxy)phosphoryl]oxypropanoate.

Molecular Properties

Compound Name(2-tert-butyl-4-methylphenyl) 3-[propan-2-yl(propan-2-yloxy)phosphoryl]oxypropanoate
PubChem CID57010309
Molecular FormulaC20H33O5P
Molecular Weight384.45 g/mol
Exact Mass384.21
IUPAC Name(2-tert-butyl-4-methylphenyl) 3-[propan-2-yl(propan-2-yloxy)phosphoryl]oxypropanoate
SMILESCc1ccc(OC(=O)CCOP(=O)(OC(C)C)C(C)C)c(C(C)(C)C)c1
InChIInChI=1S/C20H33O5P/c1-14(2)25-26(22,15(3)4)23-12-11-19(21)24-18-10-9-16(5)13-17(18)20(6,7)8/h9-10,13-15H,11-12H2,1-8H3
InChIKeyGFWSVYPPLTWUSA-UHFFFAOYSA-N
XLogP5.63
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.45
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2-tert-butyl-4-methylphenyl) 2-methoxyacetate
CID 19184240
(2-tert-butyl-4-methylphenyl) 2-(1,3-dioxoisoindol-2-yl)acetate
CID 1180206
(2-tert-butyl-4-methylphenyl) 2-methylprop-2-enoate
CID 19934094
(2-tert-butyl-4-methylphenyl) 4-propan-2-ylbenzoate
CID 2071946
(2-tert-butyl-4-methylphenyl) 2-(4-chlorophenoxy)acetate
CID 19178958
tert-butyl 2-(2-tert-butyl-4-methylphenoxy)propanoate
CID 66339013
(2-bromo-4-methylphenyl) 2-(2-tert-butyl-4-methylphenoxy)acetate
CID 19179152
[4-methyl-2-(4-methylpentanoyloxy)phenyl] 4-methylpentanoate
CID 90032433
2-(2-tert-butyl-4-methylphenoxy)propanoyl chloride
CID 82042146
(2-tert-butyl-4-methylphenyl) 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate
CID 19184345
(2-tert-butyl-4-methylphenyl) dihydrogen phosphite
CID 19741799
3-[[2-(2-tert-butyl-4-methylphenoxy)acetyl]amino]propanoic acid
CID 9157836

Frequently Asked Questions

What is the IUPAC name of (2-tert-butyl-4-methylphenyl) 3-[propan-2-yl(propan-2-yloxy)phosphoryl]oxypropanoate?
The IUPAC name of (2-tert-butyl-4-methylphenyl) 3-[propan-2-yl(propan-2-yloxy)phosphoryl]oxypropanoate (CID 57010309) is (2-tert-butyl-4-methylphenyl) 3-[propan-2-yl(propan-2-yloxy)phosphoryl]oxypropanoate.
What is the SMILES notation for (2-tert-butyl-4-methylphenyl) 3-[propan-2-yl(propan-2-yloxy)phosphoryl]oxypropanoate?
The canonical SMILES for (2-tert-butyl-4-methylphenyl) 3-[propan-2-yl(propan-2-yloxy)phosphoryl]oxypropanoate is Cc1ccc(OC(=O)CCOP(=O)(OC(C)C)C(C)C)c(C(C)(C)C)c1.
What is the InChIKey of (2-tert-butyl-4-methylphenyl) 3-[propan-2-yl(propan-2-yloxy)phosphoryl]oxypropanoate?
The InChIKey is GFWSVYPPLTWUSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33O5P/c1-14(2)25-26(22,15(3)4)23-12-11-19(21)24-18-10-9-16(5)13-17(18)20(6,7)8/h9-10,13-15H,11-12H2,1-8H3.
What are the key properties of (2-tert-butyl-4-methylphenyl) 3-[propan-2-yl(propan-2-yloxy)phosphoryl]oxypropanoate?
(2-tert-butyl-4-methylphenyl) 3-[propan-2-yl(propan-2-yloxy)phosphoryl]oxypropanoate has a molecular weight of 384.45 g/mol, XLogP of 5.63, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-tert-butyl-4-methylphenyl) 3-[propan-2-yl(propan-2-yloxy)phosphoryl]oxypropanoate is sourced from PubChem (CID 57010309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).