[8-(acetyloxymethyl)-7-tricyclo[4.2.2.02,5]dec-7-enyl]methyl acetate

C16H22O4 — CID 102578819

IUPAC[8-(acetyloxymethyl)-7-tricyclo[4.2.2.02,5]dec-7-enyl]methyl acetate
SMILESCC(=O)OCC1=C(COC(C)=O)C2CCC1C1CCC21
InChIInChI=1S/C16H22O4/c1-9(17)19-7-15-13-5-6-14(12-4-3-11(12)13)16(15)8-20-10(2)18/h11-14H,3-8H2,1-2H3
InChIKeyHGFNDSRMSXUOCS-UHFFFAOYSA-N
MW278.35 g/mol
LogP2.48
Rot. Bonds4

About [8-(acetyloxymethyl)-7-tricyclo[4.2.2.02,5]dec-7-enyl]methyl acetate

[8-(acetyloxymethyl)-7-tricyclo[4.2.2.02,5]dec-7-enyl]methyl acetate (PubChem CID 102578819) has the molecular formula C16H22O4 and a molecular weight of 278.35 g/mol. Its IUPAC name is [8-(acetyloxymethyl)-7-tricyclo[4.2.2.02,5]dec-7-enyl]methyl acetate.

Molecular Properties

Compound Name[8-(acetyloxymethyl)-7-tricyclo[4.2.2.02,5]dec-7-enyl]methyl acetate
PubChem CID102578819
Molecular FormulaC16H22O4
Molecular Weight278.35 g/mol
Exact Mass278.15
IUPAC Name[8-(acetyloxymethyl)-7-tricyclo[4.2.2.02,5]dec-7-enyl]methyl acetate
SMILESCC(=O)OCC1=C(COC(C)=O)C2CCC1C1CCC21
InChIInChI=1S/C16H22O4/c1-9(17)19-7-15-13-5-6-14(12-4-3-11(12)13)16(15)8-20-10(2)18/h11-14H,3-8H2,1-2H3
InChIKeyHGFNDSRMSXUOCS-UHFFFAOYSA-N
XLogP2.48
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[3,6,7-tris(acetyloxymethyl)-1,4,5,8-tetrahydronaphthalen-2-yl]methyl acetate
CID 10093584
cyclopropylmethyl acetate
CID 538333
[3,5,7-tris(acetyloxymethyl)cycloocta-1,3,5,7-tetraen-1-yl]methyl acetate
CID 73449970
trans-(1R,2R)-2-[4-(acetyloxymethyl)phenyl]cyclohexane-1-carboxylic acid
CID 59111315
dimethyl 2-[(1S,4R)-3-(acetyloxymethyl)-2-bicyclo[2.2.1]hepta-2,5-dienyl]propanedioate
CID 101098253
[1-[(1S,2S,4R,5R)-6,7-bis(methoxycarbonyloxymethyl)-3-tricyclo[3.2.1.02,4]oct-6-enyl]-2-methylprop-1-enyl] acetate
CID 11524042
(3-hydroxy-5-oxocyclopenten-1-yl)methyl acetate
CID 142487361
benzyl acetate
CID 8785
(5-methyl-1,3-dioxol-4-yl)methyl acetate
CID 163804713
[(1R,7S)-4-tricyclo[5.2.1.02,6]decanyl]methyl acetate
CID 121494090
bis[4-(acetyloxymethyl)phenyl] cyclohexane-1,4-dicarboxylate;molecular hydrogen
CID 159835979
(1,2-dihydroxy-5-oxocyclopentyl)methyl acetate
CID 130146422

Frequently Asked Questions

What is the IUPAC name of [8-(acetyloxymethyl)-7-tricyclo[4.2.2.02,5]dec-7-enyl]methyl acetate?
The IUPAC name of [8-(acetyloxymethyl)-7-tricyclo[4.2.2.02,5]dec-7-enyl]methyl acetate (CID 102578819) is [8-(acetyloxymethyl)-7-tricyclo[4.2.2.02,5]dec-7-enyl]methyl acetate.
What is the SMILES notation for [8-(acetyloxymethyl)-7-tricyclo[4.2.2.02,5]dec-7-enyl]methyl acetate?
The canonical SMILES for [8-(acetyloxymethyl)-7-tricyclo[4.2.2.02,5]dec-7-enyl]methyl acetate is CC(=O)OCC1=C(COC(C)=O)C2CCC1C1CCC21.
What is the InChIKey of [8-(acetyloxymethyl)-7-tricyclo[4.2.2.02,5]dec-7-enyl]methyl acetate?
The InChIKey is HGFNDSRMSXUOCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O4/c1-9(17)19-7-15-13-5-6-14(12-4-3-11(12)13)16(15)8-20-10(2)18/h11-14H,3-8H2,1-2H3.
What are the key properties of [8-(acetyloxymethyl)-7-tricyclo[4.2.2.02,5]dec-7-enyl]methyl acetate?
[8-(acetyloxymethyl)-7-tricyclo[4.2.2.02,5]dec-7-enyl]methyl acetate has a molecular weight of 278.35 g/mol, XLogP of 2.48, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [8-(acetyloxymethyl)-7-tricyclo[4.2.2.02,5]dec-7-enyl]methyl acetate is sourced from PubChem (CID 102578819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).