(2,6-ditert-butyl-4-methylphenyl) (2R)-2-(methoxymethoxy)propanoate

C20H32O4 — CID 11313698

IUPAC(2,6-ditert-butyl-4-methylphenyl) (2R)-2-(methoxymethoxy)propanoate
SMILESCOCO[C@H](C)C(=O)Oc1c(C(C)(C)C)cc(C)cc1C(C)(C)C
InChIInChI=1S/C20H32O4/c1-13-10-15(19(3,4)5)17(16(11-13)20(6,7)8)24-18(21)14(2)23-12-22-9/h10-11,14H,12H2,1-9H3/t14-/m1/s1
InChIKeyAPBWOMNVSRODPY-CQSZACIVSA-N
MW336.47 g/mol
LogP4.50
Rot. Bonds5

About (2,6-ditert-butyl-4-methylphenyl) (2R)-2-(methoxymethoxy)propanoate

(2,6-ditert-butyl-4-methylphenyl) (2R)-2-(methoxymethoxy)propanoate (PubChem CID 11313698) has the molecular formula C20H32O4 and a molecular weight of 336.47 g/mol. Its IUPAC name is (2,6-ditert-butyl-4-methylphenyl) (2R)-2-(methoxymethoxy)propanoate.

Molecular Properties

Compound Name(2,6-ditert-butyl-4-methylphenyl) (2R)-2-(methoxymethoxy)propanoate
PubChem CID11313698
Molecular FormulaC20H32O4
Molecular Weight336.47 g/mol
Exact Mass336.23
IUPAC Name(2,6-ditert-butyl-4-methylphenyl) (2R)-2-(methoxymethoxy)propanoate
SMILESCOCO[C@H](C)C(=O)Oc1c(C(C)(C)C)cc(C)cc1C(C)(C)C
InChIInChI=1S/C20H32O4/c1-13-10-15(19(3,4)5)17(16(11-13)20(6,7)8)24-18(21)14(2)23-12-22-9/h10-11,14H,12H2,1-9H3/t14-/m1/s1
InChIKeyAPBWOMNVSRODPY-CQSZACIVSA-N
XLogP4.50
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.47
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,6-ditert-butyl-4-methylphenyl) (2R)-2-(methoxymethoxy)propanoate?
The IUPAC name of (2,6-ditert-butyl-4-methylphenyl) (2R)-2-(methoxymethoxy)propanoate (CID 11313698) is (2,6-ditert-butyl-4-methylphenyl) (2R)-2-(methoxymethoxy)propanoate.
What is the SMILES notation for (2,6-ditert-butyl-4-methylphenyl) (2R)-2-(methoxymethoxy)propanoate?
The canonical SMILES for (2,6-ditert-butyl-4-methylphenyl) (2R)-2-(methoxymethoxy)propanoate is COCO[C@H](C)C(=O)Oc1c(C(C)(C)C)cc(C)cc1C(C)(C)C.
What is the InChIKey of (2,6-ditert-butyl-4-methylphenyl) (2R)-2-(methoxymethoxy)propanoate?
The InChIKey is APBWOMNVSRODPY-CQSZACIVSA-N. The full InChI is InChI=1S/C20H32O4/c1-13-10-15(19(3,4)5)17(16(11-13)20(6,7)8)24-18(21)14(2)23-12-22-9/h10-11,14H,12H2,1-9H3/t14-/m1/s1.
What are the key properties of (2,6-ditert-butyl-4-methylphenyl) (2R)-2-(methoxymethoxy)propanoate?
(2,6-ditert-butyl-4-methylphenyl) (2R)-2-(methoxymethoxy)propanoate has a molecular weight of 336.47 g/mol, XLogP of 4.50, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-ditert-butyl-4-methylphenyl) (2R)-2-(methoxymethoxy)propanoate is sourced from PubChem (CID 11313698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).