[4-[2-[4-[2-[4-[2-(3-acetyloxy-3-methylbutoxy)propan-2-yl]phenyl]propan-2-yl]phenyl]propan-2-yloxy]-2-methylbutan-2-yl] acetate

C35H52O6 — CID 169145166

IUPAC[4-[2-[4-[2-[4-[2-(3-acetyloxy-3-methylbutoxy)propan-2-yl]phenyl]propan-2-yl]phenyl]propan-2-yloxy]-2-methylbutan-2-yl] acetate
SMILESCC(=O)OC(C)(C)CCOC(C)(C)c1ccc(C(C)(C)c2ccc(C(C)(C)OCCC(C)(C)OC(C)=O)cc2)cc1
InChIInChI=1S/C35H52O6/c1-25(36)40-31(3,4)21-23-38-34(9,10)29-17-13-27(14-18-29)33(7,8)28-15-19-30(20-16-28)35(11,12)39-24-22-32(5,6)41-26(2)37/h13-20H,21-24H2,1-12H3
InChIKeyNNCXFFZKLUPFDK-UHFFFAOYSA-N
MW568.80 g/mol
LogP7.98
Rot. Bonds14

About [4-[2-[4-[2-[4-[2-(3-acetyloxy-3-methylbutoxy)propan-2-yl]phenyl]propan-2-yl]phenyl]propan-2-yloxy]-2-methylbutan-2-yl] acetate

[4-[2-[4-[2-[4-[2-(3-acetyloxy-3-methylbutoxy)propan-2-yl]phenyl]propan-2-yl]phenyl]propan-2-yloxy]-2-methylbutan-2-yl] acetate (PubChem CID 169145166) has the molecular formula C35H52O6 and a molecular weight of 568.80 g/mol. Its IUPAC name is [4-[2-[4-[2-[4-[2-(3-acetyloxy-3-methylbutoxy)propan-2-yl]phenyl]propan-2-yl]phenyl]propan-2-yloxy]-2-methylbutan-2-yl] acetate.

Molecular Properties

Compound Name[4-[2-[4-[2-[4-[2-(3-acetyloxy-3-methylbutoxy)propan-2-yl]phenyl]propan-2-yl]phenyl]propan-2-yloxy]-2-methylbutan-2-yl] acetate
PubChem CID169145166
Molecular FormulaC35H52O6
Molecular Weight568.80 g/mol
Exact Mass568.38
IUPAC Name[4-[2-[4-[2-[4-[2-(3-acetyloxy-3-methylbutoxy)propan-2-yl]phenyl]propan-2-yl]phenyl]propan-2-yloxy]-2-methylbutan-2-yl] acetate
SMILESCC(=O)OC(C)(C)CCOC(C)(C)c1ccc(C(C)(C)c2ccc(C(C)(C)OCCC(C)(C)OC(C)=O)cc2)cc1
InChIInChI=1S/C35H52O6/c1-25(36)40-31(3,4)21-23-38-34(9,10)29-17-13-27(14-18-29)33(7,8)28-15-19-30(20-16-28)35(11,12)39-24-22-32(5,6)41-26(2)37/h13-20H,21-24H2,1-12H3
InChIKeyNNCXFFZKLUPFDK-UHFFFAOYSA-N
XLogP7.98
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.80
LogP ≤ 57.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-[2-[4-[2-[4-[2-(3-acetyloxy-3-methylbutoxy)propan-2-yl]phenyl]propan-2-yl]phenyl]propan-2-yloxy]-2-methylbutan-2-yl] acetate?
The IUPAC name of [4-[2-[4-[2-[4-[2-(3-acetyloxy-3-methylbutoxy)propan-2-yl]phenyl]propan-2-yl]phenyl]propan-2-yloxy]-2-methylbutan-2-yl] acetate (CID 169145166) is [4-[2-[4-[2-[4-[2-(3-acetyloxy-3-methylbutoxy)propan-2-yl]phenyl]propan-2-yl]phenyl]propan-2-yloxy]-2-methylbutan-2-yl] acetate.
What is the SMILES notation for [4-[2-[4-[2-[4-[2-(3-acetyloxy-3-methylbutoxy)propan-2-yl]phenyl]propan-2-yl]phenyl]propan-2-yloxy]-2-methylbutan-2-yl] acetate?
The canonical SMILES for [4-[2-[4-[2-[4-[2-(3-acetyloxy-3-methylbutoxy)propan-2-yl]phenyl]propan-2-yl]phenyl]propan-2-yloxy]-2-methylbutan-2-yl] acetate is CC(=O)OC(C)(C)CCOC(C)(C)c1ccc(C(C)(C)c2ccc(C(C)(C)OCCC(C)(C)OC(C)=O)cc2)cc1.
What is the InChIKey of [4-[2-[4-[2-[4-[2-(3-acetyloxy-3-methylbutoxy)propan-2-yl]phenyl]propan-2-yl]phenyl]propan-2-yloxy]-2-methylbutan-2-yl] acetate?
The InChIKey is NNCXFFZKLUPFDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H52O6/c1-25(36)40-31(3,4)21-23-38-34(9,10)29-17-13-27(14-18-29)33(7,8)28-15-19-30(20-16-28)35(11,12)39-24-22-32(5,6)41-26(2)37/h13-20H,21-24H2,1-12H3.
What are the key properties of [4-[2-[4-[2-[4-[2-(3-acetyloxy-3-methylbutoxy)propan-2-yl]phenyl]propan-2-yl]phenyl]propan-2-yloxy]-2-methylbutan-2-yl] acetate?
[4-[2-[4-[2-[4-[2-(3-acetyloxy-3-methylbutoxy)propan-2-yl]phenyl]propan-2-yl]phenyl]propan-2-yloxy]-2-methylbutan-2-yl] acetate has a molecular weight of 568.80 g/mol, XLogP of 7.98, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[4-[2-[4-[2-(3-acetyloxy-3-methylbutoxy)propan-2-yl]phenyl]propan-2-yl]phenyl]propan-2-yloxy]-2-methylbutan-2-yl] acetate is sourced from PubChem (CID 169145166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).