methyl 4-oxocycloheptane-1-carboxylate

C9H14O3 — CID 11116477

IUPACmethyl 4-oxocycloheptane-1-carboxylate
SMILESCOC(=O)C1CCCC(=O)CC1
InChIInChI=1S/C9H14O3/c1-12-9(11)7-3-2-4-8(10)6-5-7/h7H,2-6H2,1H3
InChIKeyHARDIFNYOCNPTL-UHFFFAOYSA-N
MW170.21 g/mol
LogP1.31
Rot. Bonds1

About methyl 4-oxocycloheptane-1-carboxylate

methyl 4-oxocycloheptane-1-carboxylate (PubChem CID 11116477) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is methyl 4-oxocycloheptane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-oxocycloheptane-1-carboxylate
PubChem CID11116477
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Namemethyl 4-oxocycloheptane-1-carboxylate
SMILESCOC(=O)C1CCCC(=O)CC1
InChIInChI=1S/C9H14O3/c1-12-9(11)7-3-2-4-8(10)6-5-7/h7H,2-6H2,1H3
InChIKeyHARDIFNYOCNPTL-UHFFFAOYSA-N
XLogP1.31
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 4-oxocycloheptane-1-carboxylate?
The IUPAC name of methyl 4-oxocycloheptane-1-carboxylate (CID 11116477) is methyl 4-oxocycloheptane-1-carboxylate.
What is the SMILES notation for methyl 4-oxocycloheptane-1-carboxylate?
The canonical SMILES for methyl 4-oxocycloheptane-1-carboxylate is COC(=O)C1CCCC(=O)CC1.
What is the InChIKey of methyl 4-oxocycloheptane-1-carboxylate?
The InChIKey is HARDIFNYOCNPTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O3/c1-12-9(11)7-3-2-4-8(10)6-5-7/h7H,2-6H2,1H3.
What are the key properties of methyl 4-oxocycloheptane-1-carboxylate?
methyl 4-oxocycloheptane-1-carboxylate has a molecular weight of 170.21 g/mol, XLogP of 1.31, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-oxocycloheptane-1-carboxylate is sourced from PubChem (CID 11116477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).