[4-(methoxymethyl)phenyl] 5-ethoxy-2,2,5-trimethylhexanoate

C19H30O4 — CID 143947797

IUPAC[4-(methoxymethyl)phenyl] 5-ethoxy-2,2,5-trimethylhexanoate
SMILESCCOC(C)(C)CCC(C)(C)C(=O)Oc1ccc(COC)cc1
InChIInChI=1S/C19H30O4/c1-7-22-19(4,5)13-12-18(2,3)17(20)23-16-10-8-15(9-11-16)14-21-6/h8-11H,7,12-14H2,1-6H3
InChIKeyJEIPJENSSQLLGI-UHFFFAOYSA-N
MW322.45 g/mol
LogP4.36
Rot. Bonds9

About [4-(methoxymethyl)phenyl] 5-ethoxy-2,2,5-trimethylhexanoate

[4-(methoxymethyl)phenyl] 5-ethoxy-2,2,5-trimethylhexanoate (PubChem CID 143947797) has the molecular formula C19H30O4 and a molecular weight of 322.45 g/mol. Its IUPAC name is [4-(methoxymethyl)phenyl] 5-ethoxy-2,2,5-trimethylhexanoate.

Molecular Properties

Compound Name[4-(methoxymethyl)phenyl] 5-ethoxy-2,2,5-trimethylhexanoate
PubChem CID143947797
Molecular FormulaC19H30O4
Molecular Weight322.45 g/mol
Exact Mass322.21
IUPAC Name[4-(methoxymethyl)phenyl] 5-ethoxy-2,2,5-trimethylhexanoate
SMILESCCOC(C)(C)CCC(C)(C)C(=O)Oc1ccc(COC)cc1
InChIInChI=1S/C19H30O4/c1-7-22-19(4,5)13-12-18(2,3)17(20)23-16-10-8-15(9-11-16)14-21-6/h8-11H,7,12-14H2,1-6H3
InChIKeyJEIPJENSSQLLGI-UHFFFAOYSA-N
XLogP4.36
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(methoxymethyl)phenyl] 5-ethoxy-2,2,5-trimethylhexanoate?
The IUPAC name of [4-(methoxymethyl)phenyl] 5-ethoxy-2,2,5-trimethylhexanoate (CID 143947797) is [4-(methoxymethyl)phenyl] 5-ethoxy-2,2,5-trimethylhexanoate.
What is the SMILES notation for [4-(methoxymethyl)phenyl] 5-ethoxy-2,2,5-trimethylhexanoate?
The canonical SMILES for [4-(methoxymethyl)phenyl] 5-ethoxy-2,2,5-trimethylhexanoate is CCOC(C)(C)CCC(C)(C)C(=O)Oc1ccc(COC)cc1.
What is the InChIKey of [4-(methoxymethyl)phenyl] 5-ethoxy-2,2,5-trimethylhexanoate?
The InChIKey is JEIPJENSSQLLGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O4/c1-7-22-19(4,5)13-12-18(2,3)17(20)23-16-10-8-15(9-11-16)14-21-6/h8-11H,7,12-14H2,1-6H3.
What are the key properties of [4-(methoxymethyl)phenyl] 5-ethoxy-2,2,5-trimethylhexanoate?
[4-(methoxymethyl)phenyl] 5-ethoxy-2,2,5-trimethylhexanoate has a molecular weight of 322.45 g/mol, XLogP of 4.36, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(methoxymethyl)phenyl] 5-ethoxy-2,2,5-trimethylhexanoate is sourced from PubChem (CID 143947797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).