ethane;methyl 3-(acetamidomethyl)-5-methylhexanoate

C13H27NO3 — CID 156715100

IUPACethane;methyl 3-(acetamidomethyl)-5-methylhexanoate
SMILESCC.COC(=O)CC(CNC(C)=O)CC(C)C
InChIInChI=1S/C11H21NO3.C2H6/c1-8(2)5-10(6-11(14)15-4)7-12-9(3)13;1-2/h8,10H,5-7H2,1-4H3,(H,12,13);1-2H3
InChIKeyZTOQRSRGHSNGMX-UHFFFAOYSA-N
MW245.36 g/mol
LogP2.37
Rot. Bonds6

About ethane;methyl 3-(acetamidomethyl)-5-methylhexanoate

ethane;methyl 3-(acetamidomethyl)-5-methylhexanoate (PubChem CID 156715100) has the molecular formula C13H27NO3 and a molecular weight of 245.36 g/mol. Its IUPAC name is ethane;methyl 3-(acetamidomethyl)-5-methylhexanoate.

Molecular Properties

Compound Nameethane;methyl 3-(acetamidomethyl)-5-methylhexanoate
PubChem CID156715100
Molecular FormulaC13H27NO3
Molecular Weight245.36 g/mol
Exact Mass245.20
IUPAC Nameethane;methyl 3-(acetamidomethyl)-5-methylhexanoate
SMILESCC.COC(=O)CC(CNC(C)=O)CC(C)C
InChIInChI=1S/C11H21NO3.C2H6/c1-8(2)5-10(6-11(14)15-4)7-12-9(3)13;1-2/h8,10H,5-7H2,1-4H3,(H,12,13);1-2H3
InChIKeyZTOQRSRGHSNGMX-UHFFFAOYSA-N
XLogP2.37
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.36
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethane;methyl 3-(aminomethyl)-5-methylhexanoate
CID 168947065
ethyl (3S)-3-[(methoxycarbonylamino)methyl]-5-methylhexanoate
CID 25122113
3-(2-methoxy-2-oxoethyl)-5-methylhexanoate
CID 86625415
(3S)-3-(acetamidomethyl)-N-(1-hydroxy-4-methoxybutan-2-yl)-5-methylhexanamide
CID 138044918
5-O-tert-butyl 1-O-methyl (3R)-3-(2-methylpropyl)pentanedioate
CID 86625413
ethane;N-(2-methylpropyl)acetamide
CID 142232237
trimethylsilyl 5-methyl-3-[(trimethylsilylamino)methyl]hexanoate
CID 91703047
methyl 5-methyl-3-(methylcarbamoyloxymethyl)hexanoate
CID 140532991
methyl (3R)-3-hydroxy-5-methylhexanoate
CID 10920813
[(2S)-2-(2-butoxy-2-oxoethyl)-4-methylpentyl]carbamic acid
CID 87744270
propyl (3S)-3-[(ethoxycarbonylamino)methyl]-5-methylhexanoate
CID 25122120
[2-(2-butoxy-2-oxoethyl)-4-methylpentyl]carbamic acid
CID 87744271

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 3-(acetamidomethyl)-5-methylhexanoate?
The IUPAC name of ethane;methyl 3-(acetamidomethyl)-5-methylhexanoate (CID 156715100) is ethane;methyl 3-(acetamidomethyl)-5-methylhexanoate.
What is the SMILES notation for ethane;methyl 3-(acetamidomethyl)-5-methylhexanoate?
The canonical SMILES for ethane;methyl 3-(acetamidomethyl)-5-methylhexanoate is CC.COC(=O)CC(CNC(C)=O)CC(C)C.
What is the InChIKey of ethane;methyl 3-(acetamidomethyl)-5-methylhexanoate?
The InChIKey is ZTOQRSRGHSNGMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO3.C2H6/c1-8(2)5-10(6-11(14)15-4)7-12-9(3)13;1-2/h8,10H,5-7H2,1-4H3,(H,12,13);1-2H3.
What are the key properties of ethane;methyl 3-(acetamidomethyl)-5-methylhexanoate?
ethane;methyl 3-(acetamidomethyl)-5-methylhexanoate has a molecular weight of 245.36 g/mol, XLogP of 2.37, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 3-(acetamidomethyl)-5-methylhexanoate is sourced from PubChem (CID 156715100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).