methyl 5-oxocycloheptene-1-carboxylate

C9H12O3 — CID 46187211

IUPACmethyl 5-oxocycloheptene-1-carboxylate
SMILESCOC(=O)C1=CCCC(=O)CC1
InChIInChI=1S/C9H12O3/c1-12-9(11)7-3-2-4-8(10)6-5-7/h3H,2,4-6H2,1H3
InChIKeyLGAJLZJBGMHUDB-UHFFFAOYSA-N
MW168.19 g/mol
LogP1.23
Rot. Bonds1

About methyl 5-oxocycloheptene-1-carboxylate

methyl 5-oxocycloheptene-1-carboxylate (PubChem CID 46187211) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is methyl 5-oxocycloheptene-1-carboxylate.

Molecular Properties

Compound Namemethyl 5-oxocycloheptene-1-carboxylate
PubChem CID46187211
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Namemethyl 5-oxocycloheptene-1-carboxylate
SMILESCOC(=O)C1=CCCC(=O)CC1
InChIInChI=1S/C9H12O3/c1-12-9(11)7-3-2-4-8(10)6-5-7/h3H,2,4-6H2,1H3
InChIKeyLGAJLZJBGMHUDB-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

Methyl cyclohex-1-ene-1-carboxylate
CID 87647
3-Oxo-cyclohex-1-enecarboxylic acid methyl ester
CID 581049
3-Hexylfuran-2,5-dione
CID 15882442
Methyl 1-cycloheptene-1-carboxylate
CID 565412
Methyl 3-oxocyclopent-1-enecarboxylate
CID 11029917
1-Cyclopentene-1-propanoic acid, 5-oxo-, methyl ester
CID 11073810
Methyl 2-methyl-3-oxocyclohex-1-ene-1-carboxylate
CID 11041105
Bgpkpjbheoiqgi-uhfffaoysa-
CID 50936735
Methyl 2-(2-methylidene-5-oxohexyl)-4-oxocyclohexene-1-carboxylate
CID 71506515
1-Cyclohexene-1-propanoic acid, 6-oxo-, ethyl ester
CID 10987178
Ethyl cyclohept-1-ene-1-carboxylate
CID 13129071
methyl (2E)-2-ethylidenedecanoate
CID 13863971

Frequently Asked Questions

What is the IUPAC name of methyl 5-oxocycloheptene-1-carboxylate?
The IUPAC name of methyl 5-oxocycloheptene-1-carboxylate (CID 46187211) is methyl 5-oxocycloheptene-1-carboxylate.
What is the SMILES notation for methyl 5-oxocycloheptene-1-carboxylate?
The canonical SMILES for methyl 5-oxocycloheptene-1-carboxylate is COC(=O)C1=CCCC(=O)CC1.
What is the InChIKey of methyl 5-oxocycloheptene-1-carboxylate?
The InChIKey is LGAJLZJBGMHUDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3/c1-12-9(11)7-3-2-4-8(10)6-5-7/h3H,2,4-6H2,1H3.
What are the key properties of methyl 5-oxocycloheptene-1-carboxylate?
methyl 5-oxocycloheptene-1-carboxylate 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 methyl 5-oxocycloheptene-1-carboxylate is sourced from PubChem (CID 46187211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).