methyl 7-(2-acetyloxy-6-oxocyclohexen-1-yl)heptanoate

C16H24O5 — CID 15290937

IUPACmethyl 7-(2-acetyloxy-6-oxocyclohexen-1-yl)heptanoate
SMILESCOC(=O)CCCCCCC1=C(OC(C)=O)CCCC1=O
InChIInChI=1S/C16H24O5/c1-12(17)21-15-10-7-9-14(18)13(15)8-5-3-4-6-11-16(19)20-2/h3-11H2,1-2H3
InChIKeyWXSJUVBWSVHXOR-UHFFFAOYSA-N
MW296.36 g/mol
LogP3.07
Rot. Bonds8

About methyl 7-(2-acetyloxy-6-oxocyclohexen-1-yl)heptanoate

methyl 7-(2-acetyloxy-6-oxocyclohexen-1-yl)heptanoate (PubChem CID 15290937) has the molecular formula C16H24O5 and a molecular weight of 296.36 g/mol. Its IUPAC name is methyl 7-(2-acetyloxy-6-oxocyclohexen-1-yl)heptanoate.

Molecular Properties

Compound Namemethyl 7-(2-acetyloxy-6-oxocyclohexen-1-yl)heptanoate
PubChem CID15290937
Molecular FormulaC16H24O5
Molecular Weight296.36 g/mol
Exact Mass296.16
IUPAC Namemethyl 7-(2-acetyloxy-6-oxocyclohexen-1-yl)heptanoate
SMILESCOC(=O)CCCCCCC1=C(OC(C)=O)CCCC1=O
InChIInChI=1S/C16H24O5/c1-12(17)21-15-10-7-9-14(18)13(15)8-5-3-4-6-11-16(19)20-2/h3-11H2,1-2H3
InChIKeyWXSJUVBWSVHXOR-UHFFFAOYSA-N
XLogP3.07
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.36
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 methyl 7-(2-acetyloxy-6-oxocyclohexen-1-yl)heptanoate?
The IUPAC name of methyl 7-(2-acetyloxy-6-oxocyclohexen-1-yl)heptanoate (CID 15290937) is methyl 7-(2-acetyloxy-6-oxocyclohexen-1-yl)heptanoate.
What is the SMILES notation for methyl 7-(2-acetyloxy-6-oxocyclohexen-1-yl)heptanoate?
The canonical SMILES for methyl 7-(2-acetyloxy-6-oxocyclohexen-1-yl)heptanoate is COC(=O)CCCCCCC1=C(OC(C)=O)CCCC1=O.
What is the InChIKey of methyl 7-(2-acetyloxy-6-oxocyclohexen-1-yl)heptanoate?
The InChIKey is WXSJUVBWSVHXOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O5/c1-12(17)21-15-10-7-9-14(18)13(15)8-5-3-4-6-11-16(19)20-2/h3-11H2,1-2H3.
What are the key properties of methyl 7-(2-acetyloxy-6-oxocyclohexen-1-yl)heptanoate?
methyl 7-(2-acetyloxy-6-oxocyclohexen-1-yl)heptanoate has a molecular weight of 296.36 g/mol, XLogP of 3.07, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-(2-acetyloxy-6-oxocyclohexen-1-yl)heptanoate is sourced from PubChem (CID 15290937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).