[3-(acetyloxymethyl)-2-methylhept-5-enyl] acetate

C13H22O4 — CID 118470075

IUPAC[3-(acetyloxymethyl)-2-methylhept-5-enyl] acetate
SMILESCC=CCC(COC(C)=O)C(C)COC(C)=O
InChIInChI=1S/C13H22O4/c1-5-6-7-13(9-17-12(4)15)10(2)8-16-11(3)14/h5-6,10,13H,7-9H2,1-4H3
InChIKeySQMKNICJSCAGJD-UHFFFAOYSA-N
MW242.31 g/mol
LogP2.33
Rot. Bonds7

About [3-(acetyloxymethyl)-2-methylhept-5-enyl] acetate

[3-(acetyloxymethyl)-2-methylhept-5-enyl] acetate (PubChem CID 118470075) has the molecular formula C13H22O4 and a molecular weight of 242.31 g/mol. Its IUPAC name is [3-(acetyloxymethyl)-2-methylhept-5-enyl] acetate.

Molecular Properties

Compound Name[3-(acetyloxymethyl)-2-methylhept-5-enyl] acetate
PubChem CID118470075
Molecular FormulaC13H22O4
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Name[3-(acetyloxymethyl)-2-methylhept-5-enyl] acetate
SMILESCC=CCC(COC(C)=O)C(C)COC(C)=O
InChIInChI=1S/C13H22O4/c1-5-6-7-13(9-17-12(4)15)10(2)8-16-11(3)14/h5-6,10,13H,7-9H2,1-4H3
InChIKeySQMKNICJSCAGJD-UHFFFAOYSA-N
XLogP2.33
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-(acetyloxymethyl)-2-methylhept-5-enyl] acetate?
The IUPAC name of [3-(acetyloxymethyl)-2-methylhept-5-enyl] acetate (CID 118470075) is [3-(acetyloxymethyl)-2-methylhept-5-enyl] acetate.
What is the SMILES notation for [3-(acetyloxymethyl)-2-methylhept-5-enyl] acetate?
The canonical SMILES for [3-(acetyloxymethyl)-2-methylhept-5-enyl] acetate is CC=CCC(COC(C)=O)C(C)COC(C)=O.
What is the InChIKey of [3-(acetyloxymethyl)-2-methylhept-5-enyl] acetate?
The InChIKey is SQMKNICJSCAGJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O4/c1-5-6-7-13(9-17-12(4)15)10(2)8-16-11(3)14/h5-6,10,13H,7-9H2,1-4H3.
What are the key properties of [3-(acetyloxymethyl)-2-methylhept-5-enyl] acetate?
[3-(acetyloxymethyl)-2-methylhept-5-enyl] acetate has a molecular weight of 242.31 g/mol, XLogP of 2.33, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(acetyloxymethyl)-2-methylhept-5-enyl] acetate is sourced from PubChem (CID 118470075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).