(2-oxocyclohept-3-en-1-yl) acetate

C9H12O3 — CID 11457902

IUPAC(2-oxocyclohept-3-en-1-yl) acetate
SMILESCC(=O)OC1CCCC=CC1=O
InChIInChI=1S/C9H12O3/c1-7(10)12-9-6-4-2-3-5-8(9)11/h3,5,9H,2,4,6H2,1H3
InChIKeySIPUICOGUMKFHL-UHFFFAOYSA-N
MW168.19 g/mol
LogP1.23
Rot. Bonds1

About (2-oxocyclohept-3-en-1-yl) acetate

(2-oxocyclohept-3-en-1-yl) acetate (PubChem CID 11457902) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is (2-oxocyclohept-3-en-1-yl) acetate.

Molecular Properties

Compound Name(2-oxocyclohept-3-en-1-yl) acetate
PubChem CID11457902
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Name(2-oxocyclohept-3-en-1-yl) acetate
SMILESCC(=O)OC1CCCC=CC1=O
InChIInChI=1S/C9H12O3/c1-7(10)12-9-6-4-2-3-5-8(9)11/h3,5,9H,2,4,6H2,1H3
InChIKeySIPUICOGUMKFHL-UHFFFAOYSA-N
XLogP1.23
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Acetic acid 2-oxo-cyclohex-3-enyl ester
CID 11389500
ethyl (E)-2-oxodec-3-enoate
CID 42643406
[(2S)-1-(cyclohexen-1-yl)-1-oxopent-4-en-2-yl] acetate
CID 134963834
2-Cyclohexen-1-one, 6-(acetyloxy)-3-methyl-
CID 10997429
(3-Methyl-2-oxocyclohex-3-en-1-yl) acetate
CID 11542843
Ethyl 2-(cyclopenten-1-yl)-2-oxoacetate
CID 13862742
Ethyl 2-(cyclohepten-1-yl)-2-oxoacetate
CID 14387210
ethyl (Z)-2-oxo-8-(5-oxocyclopenten-1-yl)oct-6-enoate
CID 70540706
(9E,12R)-12-methyl-1-oxacyclododec-9-ene-2,11-dione
CID 70880070
1-(Oxan-2-yl)but-2-en-1-one
CID 86153376
6-butyl-2H-pyran-5-one
CID 91468041
(4-Methyl-2-oxocyclohex-3-en-1-yl) butanoate
CID 91535980

Frequently Asked Questions

What is the IUPAC name of (2-oxocyclohept-3-en-1-yl) acetate?
The IUPAC name of (2-oxocyclohept-3-en-1-yl) acetate (CID 11457902) is (2-oxocyclohept-3-en-1-yl) acetate.
What is the SMILES notation for (2-oxocyclohept-3-en-1-yl) acetate?
The canonical SMILES for (2-oxocyclohept-3-en-1-yl) acetate is CC(=O)OC1CCCC=CC1=O.
What is the InChIKey of (2-oxocyclohept-3-en-1-yl) acetate?
The InChIKey is SIPUICOGUMKFHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3/c1-7(10)12-9-6-4-2-3-5-8(9)11/h3,5,9H,2,4,6H2,1H3.
What are the key properties of (2-oxocyclohept-3-en-1-yl) acetate?
(2-oxocyclohept-3-en-1-yl) acetate has a molecular weight of 168.19 g/mol, XLogP of 1.23, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxocyclohept-3-en-1-yl) acetate is sourced from PubChem (CID 11457902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).