[7-methyl-1-(methylamino)-1-oxooctan-3-yl] acetate

C12H23NO3 — CID 88588180

IUPAC[7-methyl-1-(methylamino)-1-oxooctan-3-yl] acetate
SMILESCNC(=O)CC(CCCC(C)C)OC(C)=O
InChIInChI=1S/C12H23NO3/c1-9(2)6-5-7-11(16-10(3)14)8-12(15)13-4/h9,11H,5-8H2,1-4H3,(H,13,15)
InChIKeyYJOCZYQYKXNVPB-UHFFFAOYSA-N
MW229.32 g/mol
LogP1.88
Rot. Bonds7

About [7-methyl-1-(methylamino)-1-oxooctan-3-yl] acetate

[7-methyl-1-(methylamino)-1-oxooctan-3-yl] acetate (PubChem CID 88588180) has the molecular formula C12H23NO3 and a molecular weight of 229.32 g/mol. Its IUPAC name is [7-methyl-1-(methylamino)-1-oxooctan-3-yl] acetate.

Molecular Properties

Compound Name[7-methyl-1-(methylamino)-1-oxooctan-3-yl] acetate
PubChem CID88588180
Molecular FormulaC12H23NO3
Molecular Weight229.32 g/mol
Exact Mass229.17
IUPAC Name[7-methyl-1-(methylamino)-1-oxooctan-3-yl] acetate
SMILESCNC(=O)CC(CCCC(C)C)OC(C)=O
InChIInChI=1S/C12H23NO3/c1-9(2)6-5-7-11(16-10(3)14)8-12(15)13-4/h9,11H,5-8H2,1-4H3,(H,13,15)
InChIKeyYJOCZYQYKXNVPB-UHFFFAOYSA-N
XLogP1.88
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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(3R)-3-acetyloxynonanoic acid
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ethyl 12-acetyloxy-8-carbamoyl-16-methylheptadecanoate
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[4-(methylamino)-4-oxo-1-phenylbutyl] acetate
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2,17-dimethyloctadecan-9-yl 2-methylprop-2-enoate
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N,7-dimethyloctanamide;molecular hydrogen
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[(2R,6R)-6,10-dimethylundec-3-en-2-yl] acetate
CID 54562793
(313C)heptan-4-yl acetate
CID 117065532
3,6-bis[[(3S,6R)-3,6-dihydroxy-10-methylundecanoyl]oxy]-10-methylundecanoic acid
CID 102404184
[(3S)-nonan-3-yl] acetate
CID 76967958

Frequently Asked Questions

What is the IUPAC name of [7-methyl-1-(methylamino)-1-oxooctan-3-yl] acetate?
The IUPAC name of [7-methyl-1-(methylamino)-1-oxooctan-3-yl] acetate (CID 88588180) is [7-methyl-1-(methylamino)-1-oxooctan-3-yl] acetate.
What is the SMILES notation for [7-methyl-1-(methylamino)-1-oxooctan-3-yl] acetate?
The canonical SMILES for [7-methyl-1-(methylamino)-1-oxooctan-3-yl] acetate is CNC(=O)CC(CCCC(C)C)OC(C)=O.
What is the InChIKey of [7-methyl-1-(methylamino)-1-oxooctan-3-yl] acetate?
The InChIKey is YJOCZYQYKXNVPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO3/c1-9(2)6-5-7-11(16-10(3)14)8-12(15)13-4/h9,11H,5-8H2,1-4H3,(H,13,15).
What are the key properties of [7-methyl-1-(methylamino)-1-oxooctan-3-yl] acetate?
[7-methyl-1-(methylamino)-1-oxooctan-3-yl] acetate has a molecular weight of 229.32 g/mol, XLogP of 1.88, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [7-methyl-1-(methylamino)-1-oxooctan-3-yl] acetate is sourced from PubChem (CID 88588180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).