[4-[4-(3-methylpentan-3-yloxy)phenoxy]phenyl] 2-ethylpentanoate

C25H34O4 — CID 89264578

IUPAC[4-[4-(3-methylpentan-3-yloxy)phenoxy]phenyl] 2-ethylpentanoate
SMILESCCCC(CC)C(=O)Oc1ccc(Oc2ccc(OC(C)(CC)CC)cc2)cc1
InChIInChI=1S/C25H34O4/c1-6-10-19(7-2)24(26)28-22-13-11-20(12-14-22)27-21-15-17-23(18-16-21)29-25(5,8-3)9-4/h11-19H,6-10H2,1-5H3
InChIKeyOJJTUJLJJUYHLM-UHFFFAOYSA-N
MW398.54 g/mol
LogP7.17
Rot. Bonds11

About [4-[4-(3-methylpentan-3-yloxy)phenoxy]phenyl] 2-ethylpentanoate

[4-[4-(3-methylpentan-3-yloxy)phenoxy]phenyl] 2-ethylpentanoate (PubChem CID 89264578) has the molecular formula C25H34O4 and a molecular weight of 398.54 g/mol. Its IUPAC name is [4-[4-(3-methylpentan-3-yloxy)phenoxy]phenyl] 2-ethylpentanoate.

Molecular Properties

Compound Name[4-[4-(3-methylpentan-3-yloxy)phenoxy]phenyl] 2-ethylpentanoate
PubChem CID89264578
Molecular FormulaC25H34O4
Molecular Weight398.54 g/mol
Exact Mass398.25
IUPAC Name[4-[4-(3-methylpentan-3-yloxy)phenoxy]phenyl] 2-ethylpentanoate
SMILESCCCC(CC)C(=O)Oc1ccc(Oc2ccc(OC(C)(CC)CC)cc2)cc1
InChIInChI=1S/C25H34O4/c1-6-10-19(7-2)24(26)28-22-13-11-20(12-14-22)27-21-15-17-23(18-16-21)29-25(5,8-3)9-4/h11-19H,6-10H2,1-5H3
InChIKeyOJJTUJLJJUYHLM-UHFFFAOYSA-N
XLogP7.17
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.54
LogP ≤ 57.17
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-[4-(3-methylpentan-3-yloxy)phenoxy]phenyl] 2-ethylpentanoate?
The IUPAC name of [4-[4-(3-methylpentan-3-yloxy)phenoxy]phenyl] 2-ethylpentanoate (CID 89264578) is [4-[4-(3-methylpentan-3-yloxy)phenoxy]phenyl] 2-ethylpentanoate.
What is the SMILES notation for [4-[4-(3-methylpentan-3-yloxy)phenoxy]phenyl] 2-ethylpentanoate?
The canonical SMILES for [4-[4-(3-methylpentan-3-yloxy)phenoxy]phenyl] 2-ethylpentanoate is CCCC(CC)C(=O)Oc1ccc(Oc2ccc(OC(C)(CC)CC)cc2)cc1.
What is the InChIKey of [4-[4-(3-methylpentan-3-yloxy)phenoxy]phenyl] 2-ethylpentanoate?
The InChIKey is OJJTUJLJJUYHLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34O4/c1-6-10-19(7-2)24(26)28-22-13-11-20(12-14-22)27-21-15-17-23(18-16-21)29-25(5,8-3)9-4/h11-19H,6-10H2,1-5H3.
What are the key properties of [4-[4-(3-methylpentan-3-yloxy)phenoxy]phenyl] 2-ethylpentanoate?
[4-[4-(3-methylpentan-3-yloxy)phenoxy]phenyl] 2-ethylpentanoate has a molecular weight of 398.54 g/mol, XLogP of 7.17, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(3-methylpentan-3-yloxy)phenoxy]phenyl] 2-ethylpentanoate is sourced from PubChem (CID 89264578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).