[4-[3-methyl-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]pentyl]phenyl] 2-methylbutanoate

C27H38O3 — CID 122522982

IUPAC[4-[3-methyl-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]pentyl]phenyl] 2-methylbutanoate
SMILESCCC(C)CC(c1ccc(OC(=O)C(C)CC)cc1)c1ccc(OC(C)(C)C)cc1
InChIInChI=1S/C27H38O3/c1-8-19(3)18-25(22-12-16-24(17-13-22)30-27(5,6)7)21-10-14-23(15-11-21)29-26(28)20(4)9-2/h10-17,19-20,25H,8-9,18H2,1-7H3
InChIKeyGDINJOYXEWPLLV-UHFFFAOYSA-N
MW410.60 g/mol
LogP7.38
Rot. Bonds9

About [4-[3-methyl-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]pentyl]phenyl] 2-methylbutanoate

[4-[3-methyl-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]pentyl]phenyl] 2-methylbutanoate (PubChem CID 122522982) has the molecular formula C27H38O3 and a molecular weight of 410.60 g/mol. Its IUPAC name is [4-[3-methyl-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]pentyl]phenyl] 2-methylbutanoate.

Molecular Properties

Compound Name[4-[3-methyl-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]pentyl]phenyl] 2-methylbutanoate
PubChem CID122522982
Molecular FormulaC27H38O3
Molecular Weight410.60 g/mol
Exact Mass410.28
IUPAC Name[4-[3-methyl-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]pentyl]phenyl] 2-methylbutanoate
SMILESCCC(C)CC(c1ccc(OC(=O)C(C)CC)cc1)c1ccc(OC(C)(C)C)cc1
InChIInChI=1S/C27H38O3/c1-8-19(3)18-25(22-12-16-24(17-13-22)30-27(5,6)7)21-10-14-23(15-11-21)29-26(28)20(4)9-2/h10-17,19-20,25H,8-9,18H2,1-7H3
InChIKeyGDINJOYXEWPLLV-UHFFFAOYSA-N
XLogP7.38
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.60
LogP ≤ 57.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[3-methyl-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]pentyl]phenyl] 2-methylbutanoate?
The IUPAC name of [4-[3-methyl-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]pentyl]phenyl] 2-methylbutanoate (CID 122522982) is [4-[3-methyl-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]pentyl]phenyl] 2-methylbutanoate.
What is the SMILES notation for [4-[3-methyl-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]pentyl]phenyl] 2-methylbutanoate?
The canonical SMILES for [4-[3-methyl-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]pentyl]phenyl] 2-methylbutanoate is CCC(C)CC(c1ccc(OC(=O)C(C)CC)cc1)c1ccc(OC(C)(C)C)cc1.
What is the InChIKey of [4-[3-methyl-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]pentyl]phenyl] 2-methylbutanoate?
The InChIKey is GDINJOYXEWPLLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38O3/c1-8-19(3)18-25(22-12-16-24(17-13-22)30-27(5,6)7)21-10-14-23(15-11-21)29-26(28)20(4)9-2/h10-17,19-20,25H,8-9,18H2,1-7H3.
What are the key properties of [4-[3-methyl-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]pentyl]phenyl] 2-methylbutanoate?
[4-[3-methyl-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]pentyl]phenyl] 2-methylbutanoate has a molecular weight of 410.60 g/mol, XLogP of 7.38, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-methyl-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]pentyl]phenyl] 2-methylbutanoate is sourced from PubChem (CID 122522982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).