methyl 5-methyl-3-(methylcarbamoyloxymethyl)hexanoate

C11H21NO4 — CID 140532991

IUPACmethyl 5-methyl-3-(methylcarbamoyloxymethyl)hexanoate
SMILESCNC(=O)OCC(CC(=O)OC)CC(C)C
InChIInChI=1S/C11H21NO4/c1-8(2)5-9(6-10(13)15-4)7-16-11(14)12-3/h8-9H,5-7H2,1-4H3,(H,12,14)
InChIKeyBHCCGAFKKLZMER-UHFFFAOYSA-N
MW231.29 g/mol
LogP1.57
Rot. Bonds6

About methyl 5-methyl-3-(methylcarbamoyloxymethyl)hexanoate

methyl 5-methyl-3-(methylcarbamoyloxymethyl)hexanoate (PubChem CID 140532991) has the molecular formula C11H21NO4 and a molecular weight of 231.29 g/mol. Its IUPAC name is methyl 5-methyl-3-(methylcarbamoyloxymethyl)hexanoate.

Molecular Properties

Compound Namemethyl 5-methyl-3-(methylcarbamoyloxymethyl)hexanoate
PubChem CID140532991
Molecular FormulaC11H21NO4
Molecular Weight231.29 g/mol
Exact Mass231.15
IUPAC Namemethyl 5-methyl-3-(methylcarbamoyloxymethyl)hexanoate
SMILESCNC(=O)OCC(CC(=O)OC)CC(C)C
InChIInChI=1S/C11H21NO4/c1-8(2)5-9(6-10(13)15-4)7-16-11(14)12-3/h8-9H,5-7H2,1-4H3,(H,12,14)
InChIKeyBHCCGAFKKLZMER-UHFFFAOYSA-N
XLogP1.57
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.29
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethane;methyl 3-(aminomethyl)-5-methylhexanoate
CID 168947065
2-(methylcarbamoyloxymethyl)butyl N-methylcarbamate
CID 91490198
3-(2-methoxy-2-oxoethyl)-5-methylhexanoate
CID 86625415
5-methyl-3-(propan-2-ylcarbamoyloxymethyl)hexanoic acid
CID 140532992
2-(methylcarbamoyloxymethyl)butyl N-methylcarbamate
CID 91246070
5-O-tert-butyl 1-O-methyl (3R)-3-(2-methylpropyl)pentanedioate
CID 86625413
ethane;methyl 3-(acetamidomethyl)-5-methylhexanoate
CID 156715100
2,5-dimethylhexyl N-methylcarbamate
CID 175403789
methyl (3R)-3-hydroxy-5-methylhexanoate
CID 10920813
ethyl (3S)-3-[(methoxycarbonylamino)methyl]-5-methylhexanoate
CID 25122113
dimethyl 3-(methoxymethyl)pentanedioate
CID 141473714
methyl 4-methoxy-3-(methoxymethyl)butanoate
CID 170299340

Frequently Asked Questions

What is the IUPAC name of methyl 5-methyl-3-(methylcarbamoyloxymethyl)hexanoate?
The IUPAC name of methyl 5-methyl-3-(methylcarbamoyloxymethyl)hexanoate (CID 140532991) is methyl 5-methyl-3-(methylcarbamoyloxymethyl)hexanoate.
What is the SMILES notation for methyl 5-methyl-3-(methylcarbamoyloxymethyl)hexanoate?
The canonical SMILES for methyl 5-methyl-3-(methylcarbamoyloxymethyl)hexanoate is CNC(=O)OCC(CC(=O)OC)CC(C)C.
What is the InChIKey of methyl 5-methyl-3-(methylcarbamoyloxymethyl)hexanoate?
The InChIKey is BHCCGAFKKLZMER-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO4/c1-8(2)5-9(6-10(13)15-4)7-16-11(14)12-3/h8-9H,5-7H2,1-4H3,(H,12,14).
What are the key properties of methyl 5-methyl-3-(methylcarbamoyloxymethyl)hexanoate?
methyl 5-methyl-3-(methylcarbamoyloxymethyl)hexanoate has a molecular weight of 231.29 g/mol, XLogP of 1.57, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-methyl-3-(methylcarbamoyloxymethyl)hexanoate is sourced from PubChem (CID 140532991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).