[2-acetyloxy-3-(8-oxooctyl)phenyl] acetate

C18H24O5 — CID 15087876

IUPAC[2-acetyloxy-3-(8-oxooctyl)phenyl] acetate
SMILESCC(=O)Oc1cccc(CCCCCCCC=O)c1OC(C)=O
InChIInChI=1S/C18H24O5/c1-14(20)22-17-12-9-11-16(18(17)23-15(2)21)10-7-5-3-4-6-8-13-19/h9,11-13H,3-8,10H2,1-2H3
InChIKeyZCMSVCWRPXOFBA-UHFFFAOYSA-N
MW320.39 g/mol
LogP3.62
Rot. Bonds10

About [2-acetyloxy-3-(8-oxooctyl)phenyl] acetate

[2-acetyloxy-3-(8-oxooctyl)phenyl] acetate (PubChem CID 15087876) has the molecular formula C18H24O5 and a molecular weight of 320.39 g/mol. Its IUPAC name is [2-acetyloxy-3-(8-oxooctyl)phenyl] acetate.

Molecular Properties

Compound Name[2-acetyloxy-3-(8-oxooctyl)phenyl] acetate
PubChem CID15087876
Molecular FormulaC18H24O5
Molecular Weight320.39 g/mol
Exact Mass320.16
IUPAC Name[2-acetyloxy-3-(8-oxooctyl)phenyl] acetate
SMILESCC(=O)Oc1cccc(CCCCCCCC=O)c1OC(C)=O
InChIInChI=1S/C18H24O5/c1-14(20)22-17-12-9-11-16(18(17)23-15(2)21)10-7-5-3-4-6-8-13-19/h9,11-13H,3-8,10H2,1-2H3
InChIKeyZCMSVCWRPXOFBA-UHFFFAOYSA-N
XLogP3.62
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2-acetyloxy-3-dodecylphenyl) acetate
CID 140675695
(2-methoxy-6-propylphenyl) acetate
CID 170893292
(3-octyl-2-propanoyloxyphenyl) propanoate
CID 90024469
methyl 2-acetyloxy-6-[(Z)-pentadec-8-enyl]benzoate
CID 44575479
[2-[5-[5-(2-acetyloxyphenyl)pentylsulfanyl]pentyl]phenyl] acetate
CID 54261792
(3-hexyl-2-octanoyloxyphenyl) octanoate
CID 90025044
(2-octanoyloxy-3-pentylphenyl) octanoate
CID 90031698
(2-heptanoyloxy-3-hexylphenyl) heptanoate
CID 90023843
(2-heptanoyloxy-3-heptylphenyl) heptanoate
CID 90024694
(2-ethyl-6-formylphenyl) acetate
CID 156902957
(2-acetyloxy-3-methoxyphenyl) acetate
CID 11564821
(2,6-diethylphenyl) acetate
CID 23273842

Frequently Asked Questions

What is the IUPAC name of [2-acetyloxy-3-(8-oxooctyl)phenyl] acetate?
The IUPAC name of [2-acetyloxy-3-(8-oxooctyl)phenyl] acetate (CID 15087876) is [2-acetyloxy-3-(8-oxooctyl)phenyl] acetate.
What is the SMILES notation for [2-acetyloxy-3-(8-oxooctyl)phenyl] acetate?
The canonical SMILES for [2-acetyloxy-3-(8-oxooctyl)phenyl] acetate is CC(=O)Oc1cccc(CCCCCCCC=O)c1OC(C)=O.
What is the InChIKey of [2-acetyloxy-3-(8-oxooctyl)phenyl] acetate?
The InChIKey is ZCMSVCWRPXOFBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O5/c1-14(20)22-17-12-9-11-16(18(17)23-15(2)21)10-7-5-3-4-6-8-13-19/h9,11-13H,3-8,10H2,1-2H3.
What are the key properties of [2-acetyloxy-3-(8-oxooctyl)phenyl] acetate?
[2-acetyloxy-3-(8-oxooctyl)phenyl] acetate has a molecular weight of 320.39 g/mol, XLogP of 3.62, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-acetyloxy-3-(8-oxooctyl)phenyl] acetate is sourced from PubChem (CID 15087876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).