methyl 6-cyclohexyl-3-ethyl-2-propyl-2H-pyran-5-carboxylate

C18H28O3 — CID 56641001

IUPACmethyl 6-cyclohexyl-3-ethyl-2-propyl-2H-pyran-5-carboxylate
SMILESCCCC1OC(C2CCCCC2)=C(C(=O)OC)C=C1CC
InChIInChI=1S/C18H28O3/c1-4-9-16-13(5-2)12-15(18(19)20-3)17(21-16)14-10-7-6-8-11-14/h12,14,16H,4-11H2,1-3H3
InChIKeyNASVBWIDSSULCL-UHFFFAOYSA-N
MW292.42 g/mol
LogP4.53
Rot. Bonds5

About methyl 6-cyclohexyl-3-ethyl-2-propyl-2H-pyran-5-carboxylate

methyl 6-cyclohexyl-3-ethyl-2-propyl-2H-pyran-5-carboxylate (PubChem CID 56641001) has the molecular formula C18H28O3 and a molecular weight of 292.42 g/mol. Its IUPAC name is methyl 6-cyclohexyl-3-ethyl-2-propyl-2H-pyran-5-carboxylate.

Molecular Properties

Compound Namemethyl 6-cyclohexyl-3-ethyl-2-propyl-2H-pyran-5-carboxylate
PubChem CID56641001
Molecular FormulaC18H28O3
Molecular Weight292.42 g/mol
Exact Mass292.20
IUPAC Namemethyl 6-cyclohexyl-3-ethyl-2-propyl-2H-pyran-5-carboxylate
SMILESCCCC1OC(C2CCCCC2)=C(C(=O)OC)C=C1CC
InChIInChI=1S/C18H28O3/c1-4-9-16-13(5-2)12-15(18(19)20-3)17(21-16)14-10-7-6-8-11-14/h12,14,16H,4-11H2,1-3H3
InChIKeyNASVBWIDSSULCL-UHFFFAOYSA-N
XLogP4.53
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.42
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

7-methyl-2-(2-methylpropyl)-3-propan-2-yl-2H-pyrano[3,2-c]pyran-5-one
CID 16721139
4-Methoxy-3-methyl-6-(4-methylpentyl)pyran-2-one
CID 146684006
6-cyclohexyl-4-methyl-2H-pyran-2-one
CID 19858323
[(4aR,5R,6S,7R)-3,4a,5,7-tetramethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-6-yl] acetate
CID 9972159
(4aR*,5R*,6S*)-6-Acetoxy-4a,5,6,7-tetrahydro-3,4a,5-trimethylnaphtho[2,3-b]furan-2(4H)-one
CID 10517454
[(4aR,5R,6S)-3,4a,5,9-tetramethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-6-yl] acetate
CID 15896037
[(4aR,5R,6S)-3-ethyl-4a,5-dimethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-6-yl] acetate
CID 15896038
[(4aR,5R,6S)-4a,5-dimethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-6-yl] acetate
CID 15896039
[(4R,4aR,5R,6S)-3,4,4a,5-tetramethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-6-yl] acetate
CID 15896040
6-Heptan-3-yl-4-methylpyran-2-one
CID 21520156
7-methyl-2-octyl-2H-pyrano[4,3-b]pyran-5-one
CID 44431107
3,5a-Dimethyl-6,7,8,9-tetrahydropyrano[4,3-b]chromen-1-one
CID 44431109

Frequently Asked Questions

What is the IUPAC name of methyl 6-cyclohexyl-3-ethyl-2-propyl-2H-pyran-5-carboxylate?
The IUPAC name of methyl 6-cyclohexyl-3-ethyl-2-propyl-2H-pyran-5-carboxylate (CID 56641001) is methyl 6-cyclohexyl-3-ethyl-2-propyl-2H-pyran-5-carboxylate.
What is the SMILES notation for methyl 6-cyclohexyl-3-ethyl-2-propyl-2H-pyran-5-carboxylate?
The canonical SMILES for methyl 6-cyclohexyl-3-ethyl-2-propyl-2H-pyran-5-carboxylate is CCCC1OC(C2CCCCC2)=C(C(=O)OC)C=C1CC.
What is the InChIKey of methyl 6-cyclohexyl-3-ethyl-2-propyl-2H-pyran-5-carboxylate?
The InChIKey is NASVBWIDSSULCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O3/c1-4-9-16-13(5-2)12-15(18(19)20-3)17(21-16)14-10-7-6-8-11-14/h12,14,16H,4-11H2,1-3H3.
What are the key properties of methyl 6-cyclohexyl-3-ethyl-2-propyl-2H-pyran-5-carboxylate?
methyl 6-cyclohexyl-3-ethyl-2-propyl-2H-pyran-5-carboxylate has a molecular weight of 292.42 g/mol, XLogP of 4.53, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-cyclohexyl-3-ethyl-2-propyl-2H-pyran-5-carboxylate is sourced from PubChem (CID 56641001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).