[3-(2-acetyloxy-8-oxotridecyl)-5-methoxyphenyl] acetate

C24H36O6 — CID 71347989

IUPAC[3-(2-acetyloxy-8-oxotridecyl)-5-methoxyphenyl] acetate
SMILESCCCCCC(=O)CCCCCC(Cc1cc(OC)cc(OC(C)=O)c1)OC(C)=O
InChIInChI=1S/C24H36O6/c1-5-6-8-11-21(27)12-9-7-10-13-22(29-18(2)25)14-20-15-23(28-4)17-24(16-20)30-19(3)26/h15-17,22H,5-14H2,1-4H3
InChIKeyIRSGEMDUJNQUMV-UHFFFAOYSA-N
MW420.55 g/mol
LogP5.19
Rot. Bonds15

About [3-(2-acetyloxy-8-oxotridecyl)-5-methoxyphenyl] acetate

[3-(2-acetyloxy-8-oxotridecyl)-5-methoxyphenyl] acetate (PubChem CID 71347989) has the molecular formula C24H36O6 and a molecular weight of 420.55 g/mol. Its IUPAC name is [3-(2-acetyloxy-8-oxotridecyl)-5-methoxyphenyl] acetate.

Molecular Properties

Compound Name[3-(2-acetyloxy-8-oxotridecyl)-5-methoxyphenyl] acetate
PubChem CID71347989
Molecular FormulaC24H36O6
Molecular Weight420.55 g/mol
Exact Mass420.25
IUPAC Name[3-(2-acetyloxy-8-oxotridecyl)-5-methoxyphenyl] acetate
SMILESCCCCCC(=O)CCCCCC(Cc1cc(OC)cc(OC(C)=O)c1)OC(C)=O
InChIInChI=1S/C24H36O6/c1-5-6-8-11-21(27)12-9-7-10-13-22(29-18(2)25)14-20-15-23(28-4)17-24(16-20)30-19(3)26/h15-17,22H,5-14H2,1-4H3
InChIKeyIRSGEMDUJNQUMV-UHFFFAOYSA-N
XLogP5.19
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.55
LogP ≤ 55.19
H-Bond Donors ≤ 50
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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Related Compounds

[3-acetyloxy-5-[(2R,8R)-2,8-diacetyloxytridecyl]phenyl] acetate
CID 162845507
[(2R,8S)-8-hydroxy-1-(3-hydroxy-5-methoxyphenyl)tridecan-2-yl] acetate
CID 163094478
1-(3,5-dimethoxyphenyl)heptadecan-2-one
CID 10916163
acetic acid;1-(2,5-dihydroxy-3-methoxyphenyl)pentadecan-2-yl acetate
CID 71369465
[(7S)-3-oxotridecan-7-yl] acetate
CID 100989517
[1-(3,5-dihydroxyphenyl)-7-hydroxy-8-oxotridecan-2-yl] acetate
CID 10667487
[3-hydroxy-5-[(2R)-2-hydroxytetradecyl]phenyl] acetate
CID 102163921
[1-[(3-methoxyphenyl)methylamino]-1-oxononan-4-yl] acetate
CID 70380566
9-acetyloxyhexadecanoic acid
CID 134813994
9-acetyloxydocosanoic acid
CID 86038226
methyl 9-acetyloxyoctadecanoate;methyl 9,13-diacetyloxyoctadecanoate;methyl hexadecanoate;methyl octadecanoate
CID 159123511
[(3S)-nonan-3-yl] acetate
CID 76967958

Frequently Asked Questions

What is the IUPAC name of [3-(2-acetyloxy-8-oxotridecyl)-5-methoxyphenyl] acetate?
The IUPAC name of [3-(2-acetyloxy-8-oxotridecyl)-5-methoxyphenyl] acetate (CID 71347989) is [3-(2-acetyloxy-8-oxotridecyl)-5-methoxyphenyl] acetate.
What is the SMILES notation for [3-(2-acetyloxy-8-oxotridecyl)-5-methoxyphenyl] acetate?
The canonical SMILES for [3-(2-acetyloxy-8-oxotridecyl)-5-methoxyphenyl] acetate is CCCCCC(=O)CCCCCC(Cc1cc(OC)cc(OC(C)=O)c1)OC(C)=O.
What is the InChIKey of [3-(2-acetyloxy-8-oxotridecyl)-5-methoxyphenyl] acetate?
The InChIKey is IRSGEMDUJNQUMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36O6/c1-5-6-8-11-21(27)12-9-7-10-13-22(29-18(2)25)14-20-15-23(28-4)17-24(16-20)30-19(3)26/h15-17,22H,5-14H2,1-4H3.
What are the key properties of [3-(2-acetyloxy-8-oxotridecyl)-5-methoxyphenyl] acetate?
[3-(2-acetyloxy-8-oxotridecyl)-5-methoxyphenyl] acetate has a molecular weight of 420.55 g/mol, XLogP of 5.19, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-acetyloxy-8-oxotridecyl)-5-methoxyphenyl] acetate is sourced from PubChem (CID 71347989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).