methyl 2-methoxy-2-[4,5,5-trimethyl-6-(2-oxobutyl)oxan-2-yl]acetate

C16H28O5 — CID 91103077

IUPACmethyl 2-methoxy-2-[4,5,5-trimethyl-6-(2-oxobutyl)oxan-2-yl]acetate
SMILESCCC(=O)CC1OC(C(OC)C(=O)OC)CC(C)C1(C)C
InChIInChI=1S/C16H28O5/c1-7-11(17)9-13-16(3,4)10(2)8-12(21-13)14(19-5)15(18)20-6/h10,12-14H,7-9H2,1-6H3
InChIKeyCRWYWRYUZADZPA-UHFFFAOYSA-N
MW300.39 g/mol
LogP2.36
Rot. Bonds6

About methyl 2-methoxy-2-[4,5,5-trimethyl-6-(2-oxobutyl)oxan-2-yl]acetate

methyl 2-methoxy-2-[4,5,5-trimethyl-6-(2-oxobutyl)oxan-2-yl]acetate (PubChem CID 91103077) has the molecular formula C16H28O5 and a molecular weight of 300.39 g/mol. Its IUPAC name is methyl 2-methoxy-2-[4,5,5-trimethyl-6-(2-oxobutyl)oxan-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-methoxy-2-[4,5,5-trimethyl-6-(2-oxobutyl)oxan-2-yl]acetate
PubChem CID91103077
Molecular FormulaC16H28O5
Molecular Weight300.39 g/mol
Exact Mass300.19
IUPAC Namemethyl 2-methoxy-2-[4,5,5-trimethyl-6-(2-oxobutyl)oxan-2-yl]acetate
SMILESCCC(=O)CC1OC(C(OC)C(=O)OC)CC(C)C1(C)C
InChIInChI=1S/C16H28O5/c1-7-11(17)9-13-16(3,4)10(2)8-12(21-13)14(19-5)15(18)20-6/h10,12-14H,7-9H2,1-6H3
InChIKeyCRWYWRYUZADZPA-UHFFFAOYSA-N
XLogP2.36
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.39
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(4S,5R,9S)-9-acetyl-4,6,6-trimethyl-1,8-dioxaspiro[4.5]decan-2-one
CID 100987513
Ethyl 6-tert-butyl-1-oxaspiro[2.5]octane-2-carboxylate
CID 304175
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 (2R)-2-[(2R,5S,6R)-5-methyl-6-propanoyloxan-2-yl]propanoate
CID 23258191
methyl (2S)-2-[(2S,6R)-6-[(2S)-2,3-dimethoxypropyl]-5,5-dimethyl-4-oxooxan-2-yl]-2-methoxyacetate
CID 23631395
Methyl 2-(1,3-dimethyl-2-oxocyclohexyl)-2-methoxyacetate
CID 121001645
Ethyl 3-(4-tert-butylcyclohexyl)oxirane-2-carboxylate
CID 101654998
2-(6'-Methoxycarbonyl-5'-methyl-2'-tetrahydropyranyl)propionic acid methyl ester
CID 543794

Frequently Asked Questions

What is the IUPAC name of methyl 2-methoxy-2-[4,5,5-trimethyl-6-(2-oxobutyl)oxan-2-yl]acetate?
The IUPAC name of methyl 2-methoxy-2-[4,5,5-trimethyl-6-(2-oxobutyl)oxan-2-yl]acetate (CID 91103077) is methyl 2-methoxy-2-[4,5,5-trimethyl-6-(2-oxobutyl)oxan-2-yl]acetate.
What is the SMILES notation for methyl 2-methoxy-2-[4,5,5-trimethyl-6-(2-oxobutyl)oxan-2-yl]acetate?
The canonical SMILES for methyl 2-methoxy-2-[4,5,5-trimethyl-6-(2-oxobutyl)oxan-2-yl]acetate is CCC(=O)CC1OC(C(OC)C(=O)OC)CC(C)C1(C)C.
What is the InChIKey of methyl 2-methoxy-2-[4,5,5-trimethyl-6-(2-oxobutyl)oxan-2-yl]acetate?
The InChIKey is CRWYWRYUZADZPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O5/c1-7-11(17)9-13-16(3,4)10(2)8-12(21-13)14(19-5)15(18)20-6/h10,12-14H,7-9H2,1-6H3.
What are the key properties of methyl 2-methoxy-2-[4,5,5-trimethyl-6-(2-oxobutyl)oxan-2-yl]acetate?
methyl 2-methoxy-2-[4,5,5-trimethyl-6-(2-oxobutyl)oxan-2-yl]acetate has a molecular weight of 300.39 g/mol, XLogP of 2.36, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methoxy-2-[4,5,5-trimethyl-6-(2-oxobutyl)oxan-2-yl]acetate is sourced from PubChem (CID 91103077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).