propan-2-yl 3-methyl-4-propyloxane-2-carboxylate

C13H24O3 — CID 134840085

IUPACpropan-2-yl 3-methyl-4-propyloxane-2-carboxylate
SMILESCCCC1CCOC(C(=O)OC(C)C)C1C
InChIInChI=1S/C13H24O3/c1-5-6-11-7-8-15-12(10(11)4)13(14)16-9(2)3/h9-12H,5-8H2,1-4H3
InChIKeyWQBBTBXWNKOIQO-UHFFFAOYSA-N
MW228.33 g/mol
LogP2.78
Rot. Bonds4

About propan-2-yl 3-methyl-4-propyloxane-2-carboxylate

propan-2-yl 3-methyl-4-propyloxane-2-carboxylate (PubChem CID 134840085) has the molecular formula C13H24O3 and a molecular weight of 228.33 g/mol. Its IUPAC name is propan-2-yl 3-methyl-4-propyloxane-2-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 3-methyl-4-propyloxane-2-carboxylate
PubChem CID134840085
Molecular FormulaC13H24O3
Molecular Weight228.33 g/mol
Exact Mass228.17
IUPAC Namepropan-2-yl 3-methyl-4-propyloxane-2-carboxylate
SMILESCCCC1CCOC(C(=O)OC(C)C)C1C
InChIInChI=1S/C13H24O3/c1-5-6-11-7-8-15-12(10(11)4)13(14)16-9(2)3/h9-12H,5-8H2,1-4H3
InChIKeyWQBBTBXWNKOIQO-UHFFFAOYSA-N
XLogP2.78
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.33
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Ethylcyclohexyl(oxo)acetate
CID 11041407
2-Cyclohexyl-2-ethoxyaceticacid
CID 70291856
Methyl 1-(1-methoxy-2-methyl-1-oxopropan-2-yl)oxycyclohexane-1-carboxylate
CID 12282960
Ethyl 3-cyclohexyl-2-oxopropanoate
CID 316609
Ethanone, 2-(acetyloxy)-1-cyclohexyl-
CID 4318486
(1-Cyclohexyl-2-oxopropyl) acetate
CID 20612544
methyl (2S,4R,5R)-6-[(2R)-1-acetyloxypropan-2-yl]-2-fluoro-4,5-dimethyloxane-2-carboxylate
CID 90352397
methyl 6-[(1R,2R)-1,2-diacetyloxybutyl]-2,3-difluoro-4,5-dimethyloxane-2-carboxylate
CID 118300218
methyl (2S,4S,5R)-6-[(2R,3R)-3-acetyloxypentan-2-yl]-2,3-difluoro-4,5-dimethyloxane-2-carboxylate
CID 118477797
methyl (2R,4S,5R)-6-[(2R,3R)-3-acetyloxypentan-2-yl]-2,3-difluoro-4,5-dimethyloxane-2-carboxylate
CID 118477805
ethyl 6-[(1R,2R)-1,2-diacetyloxybutyl]-2,3-difluoro-4,5-dimethyloxane-2-carboxylate
CID 118920793
Methyl 6-methyloxane-2-carboxylate
CID 13476815

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-methyl-4-propyloxane-2-carboxylate?
The IUPAC name of propan-2-yl 3-methyl-4-propyloxane-2-carboxylate (CID 134840085) is propan-2-yl 3-methyl-4-propyloxane-2-carboxylate.
What is the SMILES notation for propan-2-yl 3-methyl-4-propyloxane-2-carboxylate?
The canonical SMILES for propan-2-yl 3-methyl-4-propyloxane-2-carboxylate is CCCC1CCOC(C(=O)OC(C)C)C1C.
What is the InChIKey of propan-2-yl 3-methyl-4-propyloxane-2-carboxylate?
The InChIKey is WQBBTBXWNKOIQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O3/c1-5-6-11-7-8-15-12(10(11)4)13(14)16-9(2)3/h9-12H,5-8H2,1-4H3.
What are the key properties of propan-2-yl 3-methyl-4-propyloxane-2-carboxylate?
propan-2-yl 3-methyl-4-propyloxane-2-carboxylate has a molecular weight of 228.33 g/mol, XLogP of 2.78, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-methyl-4-propyloxane-2-carboxylate is sourced from PubChem (CID 134840085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).