methyl 2-oxo-1-prop-2-ynylcycloheptane-1-carboxylate

C12H16O3 — CID 121003047

IUPACmethyl 2-oxo-1-prop-2-ynylcycloheptane-1-carboxylate
SMILESC#CCC1(C(=O)OC)CCCCCC1=O
InChIInChI=1S/C12H16O3/c1-3-8-12(11(14)15-2)9-6-4-5-7-10(12)13/h1H,4-9H2,2H3
InChIKeyLQBDNTYEQYDZTC-UHFFFAOYSA-N
MW208.26 g/mol
LogP1.70
Rot. Bonds2

About methyl 2-oxo-1-prop-2-ynylcycloheptane-1-carboxylate

methyl 2-oxo-1-prop-2-ynylcycloheptane-1-carboxylate (PubChem CID 121003047) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is methyl 2-oxo-1-prop-2-ynylcycloheptane-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-oxo-1-prop-2-ynylcycloheptane-1-carboxylate
PubChem CID121003047
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Namemethyl 2-oxo-1-prop-2-ynylcycloheptane-1-carboxylate
SMILESC#CCC1(C(=O)OC)CCCCCC1=O
InChIInChI=1S/C12H16O3/c1-3-8-12(11(14)15-2)9-6-4-5-7-10(12)13/h1H,4-9H2,2H3
InChIKeyLQBDNTYEQYDZTC-UHFFFAOYSA-N
XLogP1.70
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-oxo-1-prop-2-ynylcycloheptane-1-carboxylate?
The IUPAC name of methyl 2-oxo-1-prop-2-ynylcycloheptane-1-carboxylate (CID 121003047) is methyl 2-oxo-1-prop-2-ynylcycloheptane-1-carboxylate.
What is the SMILES notation for methyl 2-oxo-1-prop-2-ynylcycloheptane-1-carboxylate?
The canonical SMILES for methyl 2-oxo-1-prop-2-ynylcycloheptane-1-carboxylate is C#CCC1(C(=O)OC)CCCCCC1=O.
What is the InChIKey of methyl 2-oxo-1-prop-2-ynylcycloheptane-1-carboxylate?
The InChIKey is LQBDNTYEQYDZTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3/c1-3-8-12(11(14)15-2)9-6-4-5-7-10(12)13/h1H,4-9H2,2H3.
What are the key properties of methyl 2-oxo-1-prop-2-ynylcycloheptane-1-carboxylate?
methyl 2-oxo-1-prop-2-ynylcycloheptane-1-carboxylate has a molecular weight of 208.26 g/mol, XLogP of 1.70, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-oxo-1-prop-2-ynylcycloheptane-1-carboxylate is sourced from PubChem (CID 121003047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).