methyl 4-oxo-1-prop-2-ynylcyclohexane-1-carboxylate

C11H14O3 — CID 130055263

IUPACmethyl 4-oxo-1-prop-2-ynylcyclohexane-1-carboxylate
SMILESC#CCC1(C(=O)OC)CCC(=O)CC1
InChIInChI=1S/C11H14O3/c1-3-6-11(10(13)14-2)7-4-9(12)5-8-11/h1H,4-8H2,2H3
InChIKeyYKELHTLNDJHVGN-UHFFFAOYSA-N
MW194.23 g/mol
LogP1.31
Rot. Bonds2

About methyl 4-oxo-1-prop-2-ynylcyclohexane-1-carboxylate

methyl 4-oxo-1-prop-2-ynylcyclohexane-1-carboxylate (PubChem CID 130055263) has the molecular formula C11H14O3 and a molecular weight of 194.23 g/mol. Its IUPAC name is methyl 4-oxo-1-prop-2-ynylcyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-oxo-1-prop-2-ynylcyclohexane-1-carboxylate
PubChem CID130055263
Molecular FormulaC11H14O3
Molecular Weight194.23 g/mol
Exact Mass194.09
IUPAC Namemethyl 4-oxo-1-prop-2-ynylcyclohexane-1-carboxylate
SMILESC#CCC1(C(=O)OC)CCC(=O)CC1
InChIInChI=1S/C11H14O3/c1-3-6-11(10(13)14-2)7-4-9(12)5-8-11/h1H,4-8H2,2H3
InChIKeyYKELHTLNDJHVGN-UHFFFAOYSA-N
XLogP1.31
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.23
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-oxo-1-prop-2-ynylcyclohexane-1-carboxylate?
The IUPAC name of methyl 4-oxo-1-prop-2-ynylcyclohexane-1-carboxylate (CID 130055263) is methyl 4-oxo-1-prop-2-ynylcyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-oxo-1-prop-2-ynylcyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-oxo-1-prop-2-ynylcyclohexane-1-carboxylate is C#CCC1(C(=O)OC)CCC(=O)CC1.
What is the InChIKey of methyl 4-oxo-1-prop-2-ynylcyclohexane-1-carboxylate?
The InChIKey is YKELHTLNDJHVGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O3/c1-3-6-11(10(13)14-2)7-4-9(12)5-8-11/h1H,4-8H2,2H3.
What are the key properties of methyl 4-oxo-1-prop-2-ynylcyclohexane-1-carboxylate?
methyl 4-oxo-1-prop-2-ynylcyclohexane-1-carboxylate has a molecular weight of 194.23 g/mol, XLogP of 1.31, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-oxo-1-prop-2-ynylcyclohexane-1-carboxylate is sourced from PubChem (CID 130055263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).