ethyl 1-[2-(acetyloxymethyl)prop-2-enyl]-2-oxocycloheptane-1-carboxylate

C16H24O5 — CID 135048572

IUPACethyl 1-[2-(acetyloxymethyl)prop-2-enyl]-2-oxocycloheptane-1-carboxylate
SMILESC=C(COC(C)=O)CC1(C(=O)OCC)CCCCCC1=O
InChIInChI=1S/C16H24O5/c1-4-20-15(19)16(9-7-5-6-8-14(16)18)10-12(2)11-21-13(3)17/h2,4-11H2,1,3H3
InChIKeyHZGUPZUIMDOQPV-UHFFFAOYSA-N
MW296.36 g/mol
LogP2.58
Rot. Bonds6

About ethyl 1-[2-(acetyloxymethyl)prop-2-enyl]-2-oxocycloheptane-1-carboxylate

ethyl 1-[2-(acetyloxymethyl)prop-2-enyl]-2-oxocycloheptane-1-carboxylate (PubChem CID 135048572) has the molecular formula C16H24O5 and a molecular weight of 296.36 g/mol. Its IUPAC name is ethyl 1-[2-(acetyloxymethyl)prop-2-enyl]-2-oxocycloheptane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-(acetyloxymethyl)prop-2-enyl]-2-oxocycloheptane-1-carboxylate
PubChem CID135048572
Molecular FormulaC16H24O5
Molecular Weight296.36 g/mol
Exact Mass296.16
IUPAC Nameethyl 1-[2-(acetyloxymethyl)prop-2-enyl]-2-oxocycloheptane-1-carboxylate
SMILESC=C(COC(C)=O)CC1(C(=O)OCC)CCCCCC1=O
InChIInChI=1S/C16H24O5/c1-4-20-15(19)16(9-7-5-6-8-14(16)18)10-12(2)11-21-13(3)17/h2,4-11H2,1,3H3
InChIKeyHZGUPZUIMDOQPV-UHFFFAOYSA-N
XLogP2.58
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.36
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-(acetyloxymethyl)prop-2-enyl]-2-oxocycloheptane-1-carboxylate?
The IUPAC name of ethyl 1-[2-(acetyloxymethyl)prop-2-enyl]-2-oxocycloheptane-1-carboxylate (CID 135048572) is ethyl 1-[2-(acetyloxymethyl)prop-2-enyl]-2-oxocycloheptane-1-carboxylate.
What is the SMILES notation for ethyl 1-[2-(acetyloxymethyl)prop-2-enyl]-2-oxocycloheptane-1-carboxylate?
The canonical SMILES for ethyl 1-[2-(acetyloxymethyl)prop-2-enyl]-2-oxocycloheptane-1-carboxylate is C=C(COC(C)=O)CC1(C(=O)OCC)CCCCCC1=O.
What is the InChIKey of ethyl 1-[2-(acetyloxymethyl)prop-2-enyl]-2-oxocycloheptane-1-carboxylate?
The InChIKey is HZGUPZUIMDOQPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O5/c1-4-20-15(19)16(9-7-5-6-8-14(16)18)10-12(2)11-21-13(3)17/h2,4-11H2,1,3H3.
What are the key properties of ethyl 1-[2-(acetyloxymethyl)prop-2-enyl]-2-oxocycloheptane-1-carboxylate?
ethyl 1-[2-(acetyloxymethyl)prop-2-enyl]-2-oxocycloheptane-1-carboxylate has a molecular weight of 296.36 g/mol, XLogP of 2.58, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-(acetyloxymethyl)prop-2-enyl]-2-oxocycloheptane-1-carboxylate is sourced from PubChem (CID 135048572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).