prop-2-ynyl 4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexane-1-carboxylate

C16H24O4 — CID 164579703

IUPACprop-2-ynyl 4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexane-1-carboxylate
SMILESC#CCOC(=O)C1CCC(CC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C16H24O4/c1-5-10-19-15(18)13-8-6-12(7-9-13)11-14(17)20-16(2,3)4/h1,12-13H,6-11H2,2-4H3
InChIKeyJVENBGWKPPGUEU-UHFFFAOYSA-N
MW280.36 g/mol
LogP2.70
Rot. Bonds4

About prop-2-ynyl 4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexane-1-carboxylate

prop-2-ynyl 4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexane-1-carboxylate (PubChem CID 164579703) has the molecular formula C16H24O4 and a molecular weight of 280.36 g/mol. Its IUPAC name is prop-2-ynyl 4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameprop-2-ynyl 4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexane-1-carboxylate
PubChem CID164579703
Molecular FormulaC16H24O4
Molecular Weight280.36 g/mol
Exact Mass280.17
IUPAC Nameprop-2-ynyl 4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexane-1-carboxylate
SMILESC#CCOC(=O)C1CCC(CC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C16H24O4/c1-5-10-19-15(18)13-8-6-12(7-9-13)11-14(17)20-16(2,3)4/h1,12-13H,6-11H2,2-4H3
InChIKeyJVENBGWKPPGUEU-UHFFFAOYSA-N
XLogP2.70
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.36
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-(4-hydroxycyclohexyl)acetate
CID 18919465
tert-butyl 2-(4-formylcyclohexyl)acetate
CID 86602219
tert-butyl 4-(aminomethyl)cyclohexane-1-carboxylate
CID 23444208
[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] cyclobutanecarboxylate
CID 142797891
4-O-tert-butyl 1-O-propyl cyclohexane-1,4-dicarboxylate
CID 66983945
tert-butyl 2-[4-(1,2-dihydroxyethyl)cyclohexyl]acetate
CID 157377003
1-O-(aminomethyl) 4-O-tert-butyl cyclohexane-1,4-dicarboxylate
CID 57009798
tert-butyl cyclopropanecarboxylate
CID 157212632
[4-(prop-2-ynoxymethyl)cyclohexyl]methyl cyclopropanecarboxylate
CID 54181811
tert-butyl 2-(2-prop-2-ynyl-2-azaspiro[3.5]nonan-7-yl)acetate
CID 176906089
1-O-butyl 4-O-tert-butyl cyclohexane-1,4-dicarboxylate
CID 66984653
ethyl 4-[[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]methyl]cyclohexane-1-carboxylate
CID 156823405

Frequently Asked Questions

What is the IUPAC name of prop-2-ynyl 4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexane-1-carboxylate?
The IUPAC name of prop-2-ynyl 4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexane-1-carboxylate (CID 164579703) is prop-2-ynyl 4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexane-1-carboxylate.
What is the SMILES notation for prop-2-ynyl 4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexane-1-carboxylate?
The canonical SMILES for prop-2-ynyl 4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexane-1-carboxylate is C#CCOC(=O)C1CCC(CC(=O)OC(C)(C)C)CC1.
What is the InChIKey of prop-2-ynyl 4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexane-1-carboxylate?
The InChIKey is JVENBGWKPPGUEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O4/c1-5-10-19-15(18)13-8-6-12(7-9-13)11-14(17)20-16(2,3)4/h1,12-13H,6-11H2,2-4H3.
What are the key properties of prop-2-ynyl 4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexane-1-carboxylate?
prop-2-ynyl 4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexane-1-carboxylate has a molecular weight of 280.36 g/mol, XLogP of 2.70, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-ynyl 4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 164579703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).