[3-[16-(3-acetyloxy-5-hydroxyphenyl)hexadecyl]-5-hydroxyphenyl] acetate

C32H46O6 — CID 10346796

IUPAC[3-[16-(3-acetyloxy-5-hydroxyphenyl)hexadecyl]-5-hydroxyphenyl] acetate
SMILESCC(=O)Oc1cc(O)cc(CCCCCCCCCCCCCCCCc2cc(O)cc(OC(C)=O)c2)c1
InChIInChI=1S/C32H46O6/c1-25(33)37-31-21-27(19-29(35)23-31)17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-28-20-30(36)24-32(22-28)38-26(2)34/h19-24,35-36H,3-18H2,1-2H3
InChIKeyYJDPHCQLIXRAGR-UHFFFAOYSA-N
MW526.71 g/mol
LogP8.19
Rot. Bonds19

About [3-[16-(3-acetyloxy-5-hydroxyphenyl)hexadecyl]-5-hydroxyphenyl] acetate

[3-[16-(3-acetyloxy-5-hydroxyphenyl)hexadecyl]-5-hydroxyphenyl] acetate (PubChem CID 10346796) has the molecular formula C32H46O6 and a molecular weight of 526.71 g/mol. Its IUPAC name is [3-[16-(3-acetyloxy-5-hydroxyphenyl)hexadecyl]-5-hydroxyphenyl] acetate.

Molecular Properties

Compound Name[3-[16-(3-acetyloxy-5-hydroxyphenyl)hexadecyl]-5-hydroxyphenyl] acetate
PubChem CID10346796
Molecular FormulaC32H46O6
Molecular Weight526.71 g/mol
Exact Mass526.33
IUPAC Name[3-[16-(3-acetyloxy-5-hydroxyphenyl)hexadecyl]-5-hydroxyphenyl] acetate
SMILESCC(=O)Oc1cc(O)cc(CCCCCCCCCCCCCCCCc2cc(O)cc(OC(C)=O)c2)c1
InChIInChI=1S/C32H46O6/c1-25(33)37-31-21-27(19-29(35)23-31)17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-28-20-30(36)24-32(22-28)38-26(2)34/h19-24,35-36H,3-18H2,1-2H3
InChIKeyYJDPHCQLIXRAGR-UHFFFAOYSA-N
XLogP8.19
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.71
LogP ≤ 58.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[16-(3-acetyloxy-5-hydroxyphenyl)hexadecyl]-5-hydroxyphenyl] acetate?
The IUPAC name of [3-[16-(3-acetyloxy-5-hydroxyphenyl)hexadecyl]-5-hydroxyphenyl] acetate (CID 10346796) is [3-[16-(3-acetyloxy-5-hydroxyphenyl)hexadecyl]-5-hydroxyphenyl] acetate.
What is the SMILES notation for [3-[16-(3-acetyloxy-5-hydroxyphenyl)hexadecyl]-5-hydroxyphenyl] acetate?
The canonical SMILES for [3-[16-(3-acetyloxy-5-hydroxyphenyl)hexadecyl]-5-hydroxyphenyl] acetate is CC(=O)Oc1cc(O)cc(CCCCCCCCCCCCCCCCc2cc(O)cc(OC(C)=O)c2)c1.
What is the InChIKey of [3-[16-(3-acetyloxy-5-hydroxyphenyl)hexadecyl]-5-hydroxyphenyl] acetate?
The InChIKey is YJDPHCQLIXRAGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H46O6/c1-25(33)37-31-21-27(19-29(35)23-31)17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-28-20-30(36)24-32(22-28)38-26(2)34/h19-24,35-36H,3-18H2,1-2H3.
What are the key properties of [3-[16-(3-acetyloxy-5-hydroxyphenyl)hexadecyl]-5-hydroxyphenyl] acetate?
[3-[16-(3-acetyloxy-5-hydroxyphenyl)hexadecyl]-5-hydroxyphenyl] acetate has a molecular weight of 526.71 g/mol, XLogP of 8.19, 19 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[16-(3-acetyloxy-5-hydroxyphenyl)hexadecyl]-5-hydroxyphenyl] acetate is sourced from PubChem (CID 10346796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).