[3-acetyloxy-1-(3,4-dimethoxyphenyl)decan-5-yl] acetate

C22H34O6 — CID 5319662

IUPAC[3-acetyloxy-1-(3,4-dimethoxyphenyl)decan-5-yl] acetate
SMILESCCCCCC(CC(CCc1ccc(OC)c(OC)c1)OC(C)=O)OC(C)=O
InChIInChI=1S/C22H34O6/c1-6-7-8-9-19(27-16(2)23)15-20(28-17(3)24)12-10-18-11-13-21(25-4)22(14-18)26-5/h11,13-14,19-20H,6-10,12,15H2,1-5H3
InChIKeyQCJKXQWAFFZFLJ-UHFFFAOYSA-N
MW394.51 g/mol
LogP4.47
Rot. Bonds13

About [3-acetyloxy-1-(3,4-dimethoxyphenyl)decan-5-yl] acetate

[3-acetyloxy-1-(3,4-dimethoxyphenyl)decan-5-yl] acetate (PubChem CID 5319662) has the molecular formula C22H34O6 and a molecular weight of 394.51 g/mol. Its IUPAC name is [3-acetyloxy-1-(3,4-dimethoxyphenyl)decan-5-yl] acetate.

Molecular Properties

Compound Name[3-acetyloxy-1-(3,4-dimethoxyphenyl)decan-5-yl] acetate
PubChem CID5319662
Molecular FormulaC22H34O6
Molecular Weight394.51 g/mol
Exact Mass394.24
IUPAC Name[3-acetyloxy-1-(3,4-dimethoxyphenyl)decan-5-yl] acetate
SMILESCCCCCC(CC(CCc1ccc(OC)c(OC)c1)OC(C)=O)OC(C)=O
InChIInChI=1S/C22H34O6/c1-6-7-8-9-19(27-16(2)23)15-20(28-17(3)24)12-10-18-11-13-21(25-4)22(14-18)26-5/h11,13-14,19-20H,6-10,12,15H2,1-5H3
InChIKeyQCJKXQWAFFZFLJ-UHFFFAOYSA-N
XLogP4.47
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.51
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-acetyloxy-1-(3,4-dimethoxyphenyl)decan-5-yl] acetate?
The IUPAC name of [3-acetyloxy-1-(3,4-dimethoxyphenyl)decan-5-yl] acetate (CID 5319662) is [3-acetyloxy-1-(3,4-dimethoxyphenyl)decan-5-yl] acetate.
What is the SMILES notation for [3-acetyloxy-1-(3,4-dimethoxyphenyl)decan-5-yl] acetate?
The canonical SMILES for [3-acetyloxy-1-(3,4-dimethoxyphenyl)decan-5-yl] acetate is CCCCCC(CC(CCc1ccc(OC)c(OC)c1)OC(C)=O)OC(C)=O.
What is the InChIKey of [3-acetyloxy-1-(3,4-dimethoxyphenyl)decan-5-yl] acetate?
The InChIKey is QCJKXQWAFFZFLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34O6/c1-6-7-8-9-19(27-16(2)23)15-20(28-17(3)24)12-10-18-11-13-21(25-4)22(14-18)26-5/h11,13-14,19-20H,6-10,12,15H2,1-5H3.
What are the key properties of [3-acetyloxy-1-(3,4-dimethoxyphenyl)decan-5-yl] acetate?
[3-acetyloxy-1-(3,4-dimethoxyphenyl)decan-5-yl] acetate has a molecular weight of 394.51 g/mol, XLogP of 4.47, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-acetyloxy-1-(3,4-dimethoxyphenyl)decan-5-yl] acetate is sourced from PubChem (CID 5319662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).