methyl 2-hex-1-ynyl-6-oxocyclohexane-1-carboxylate

C14H20O3 — CID 102028935

IUPACmethyl 2-hex-1-ynyl-6-oxocyclohexane-1-carboxylate
SMILESCCCCC#CC1CCCC(=O)C1C(=O)OC
InChIInChI=1S/C14H20O3/c1-3-4-5-6-8-11-9-7-10-12(15)13(11)14(16)17-2/h11,13H,3-5,7,9-10H2,1-2H3
InChIKeyXIBNEFJNGRJPDH-UHFFFAOYSA-N
MW236.31 g/mol
LogP2.34
Rot. Bonds3

About methyl 2-hex-1-ynyl-6-oxocyclohexane-1-carboxylate

methyl 2-hex-1-ynyl-6-oxocyclohexane-1-carboxylate (PubChem CID 102028935) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is methyl 2-hex-1-ynyl-6-oxocyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-hex-1-ynyl-6-oxocyclohexane-1-carboxylate
PubChem CID102028935
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Namemethyl 2-hex-1-ynyl-6-oxocyclohexane-1-carboxylate
SMILESCCCCC#CC1CCCC(=O)C1C(=O)OC
InChIInChI=1S/C14H20O3/c1-3-4-5-6-8-11-9-7-10-12(15)13(11)14(16)17-2/h11,13H,3-5,7,9-10H2,1-2H3
InChIKeyXIBNEFJNGRJPDH-UHFFFAOYSA-N
XLogP2.34
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-hex-1-ynyl-2-phenylcyclohexan-1-one
CID 72778560
cis-(2S,3S)-2-but-3-enyl-3-hex-1-ynylcyclohexan-1-one
CID 11443772
methyl 2-butyl-5-oxocyclopentane-1-carboxylate
CID 71412365
methyl 2-oxo-6-(4-trimethylsilylbut-3-ynyl)cyclohexane-1-carboxylate
CID 15371731
methyl 2-tert-butyl-6-oxocyclohexane-1-carboxylate
CID 15934054
methyl (6R)-2-oxo-6-prop-2-enylcyclohexane-1-carboxylate
CID 102576006
cis-methyl (1S,2R)-2-methyl-5-oxocyclopentane-1-carboxylate
CID 11040926
cis-(1R,2S)-1-hex-1-ynyl-2-propoxycyclohexane
CID 15441434
2-[(1R,2R)-2-hex-1-ynylcyclohexyl]isoindole-1,3-dione
CID 10733693
2-tridecanoylcyclopentan-1-one
CID 59066894
methyl 2-(4-heptan-2-ylphenyl)-5-oxocyclopentane-1-carboxylate
CID 59668222
1-O-methyl 2-O-prop-2-enyl 3,6-dioxocyclohexane-1,2-dicarboxylate
CID 67700062

Frequently Asked Questions

What is the IUPAC name of methyl 2-hex-1-ynyl-6-oxocyclohexane-1-carboxylate?
The IUPAC name of methyl 2-hex-1-ynyl-6-oxocyclohexane-1-carboxylate (CID 102028935) is methyl 2-hex-1-ynyl-6-oxocyclohexane-1-carboxylate.
What is the SMILES notation for methyl 2-hex-1-ynyl-6-oxocyclohexane-1-carboxylate?
The canonical SMILES for methyl 2-hex-1-ynyl-6-oxocyclohexane-1-carboxylate is CCCCC#CC1CCCC(=O)C1C(=O)OC.
What is the InChIKey of methyl 2-hex-1-ynyl-6-oxocyclohexane-1-carboxylate?
The InChIKey is XIBNEFJNGRJPDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O3/c1-3-4-5-6-8-11-9-7-10-12(15)13(11)14(16)17-2/h11,13H,3-5,7,9-10H2,1-2H3.
What are the key properties of methyl 2-hex-1-ynyl-6-oxocyclohexane-1-carboxylate?
methyl 2-hex-1-ynyl-6-oxocyclohexane-1-carboxylate has a molecular weight of 236.31 g/mol, XLogP of 2.34, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-hex-1-ynyl-6-oxocyclohexane-1-carboxylate is sourced from PubChem (CID 102028935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).