[5-tert-butyl-2-(methoxymethoxy)phenyl] benzoate

C19H22O4 — CID 71511931

IUPAC[5-tert-butyl-2-(methoxymethoxy)phenyl] benzoate
SMILESCOCOc1ccc(C(C)(C)C)cc1OC(=O)c1ccccc1
InChIInChI=1S/C19H22O4/c1-19(2,3)15-10-11-16(22-13-21-4)17(12-15)23-18(20)14-8-6-5-7-9-14/h5-12H,13H2,1-4H3
InChIKeyDRVUAAKJBAFODW-UHFFFAOYSA-N
MW314.38 g/mol
LogP4.19
Rot. Bonds5

About [5-tert-butyl-2-(methoxymethoxy)phenyl] benzoate

[5-tert-butyl-2-(methoxymethoxy)phenyl] benzoate (PubChem CID 71511931) has the molecular formula C19H22O4 and a molecular weight of 314.38 g/mol. Its IUPAC name is [5-tert-butyl-2-(methoxymethoxy)phenyl] benzoate.

Molecular Properties

Compound Name[5-tert-butyl-2-(methoxymethoxy)phenyl] benzoate
PubChem CID71511931
Molecular FormulaC19H22O4
Molecular Weight314.38 g/mol
Exact Mass314.15
IUPAC Name[5-tert-butyl-2-(methoxymethoxy)phenyl] benzoate
SMILESCOCOc1ccc(C(C)(C)C)cc1OC(=O)c1ccccc1
InChIInChI=1S/C19H22O4/c1-19(2,3)15-10-11-16(22-13-21-4)17(12-15)23-18(20)14-8-6-5-7-9-14/h5-12H,13H2,1-4H3
InChIKeyDRVUAAKJBAFODW-UHFFFAOYSA-N
XLogP4.19
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 54.19
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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Related Compounds

benzoyl 2-benzoyloxy-5-tert-butylbenzoate
CID 169004309
3,4-bis(methoxymethoxy)benzoic acid
CID 10421835
benzamide;(4-tert-butyl-2-phenylphenyl) benzoate
CID 146420990
(2-tert-butyl-4-ethylphenyl) benzoate
CID 146420995
(2-benzoyloxy-4-tert-butyl-5-methylphenyl) benzoate
CID 172852999
(2-benzoyloxy-5-tert-butyl-3-phenylphenyl) benzoate
CID 67425020
(2-tert-butylphenyl) benzoate
CID 734595
[5-(methoxymethoxy)-2-(2-phenylacetyl)phenyl] benzoate
CID 21410801
[4-[2-[4-[4-(methoxymethoxy)benzoyl]oxyphenyl]propan-2-yl]phenyl] 4-(methoxymethoxy)benzoate
CID 58090351
3,4-dibenzoyloxy-5-methoxybenzoic acid
CID 90121898
[2-(2,4-ditert-butylphenyl)-3-hydroxyphenyl] benzoate
CID 56612248
[4-[2-(tert-butylamino)acetyl]-2-(4-tert-butylbenzoyl)oxyphenyl] 4-tert-butylbenzoate
CID 20535369

Frequently Asked Questions

What is the IUPAC name of [5-tert-butyl-2-(methoxymethoxy)phenyl] benzoate?
The IUPAC name of [5-tert-butyl-2-(methoxymethoxy)phenyl] benzoate (CID 71511931) is [5-tert-butyl-2-(methoxymethoxy)phenyl] benzoate.
What is the SMILES notation for [5-tert-butyl-2-(methoxymethoxy)phenyl] benzoate?
The canonical SMILES for [5-tert-butyl-2-(methoxymethoxy)phenyl] benzoate is COCOc1ccc(C(C)(C)C)cc1OC(=O)c1ccccc1.
What is the InChIKey of [5-tert-butyl-2-(methoxymethoxy)phenyl] benzoate?
The InChIKey is DRVUAAKJBAFODW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O4/c1-19(2,3)15-10-11-16(22-13-21-4)17(12-15)23-18(20)14-8-6-5-7-9-14/h5-12H,13H2,1-4H3.
What are the key properties of [5-tert-butyl-2-(methoxymethoxy)phenyl] benzoate?
[5-tert-butyl-2-(methoxymethoxy)phenyl] benzoate has a molecular weight of 314.38 g/mol, XLogP of 4.19, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-tert-butyl-2-(methoxymethoxy)phenyl] benzoate is sourced from PubChem (CID 71511931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).