ethyl 2-carbamoylhexanoate

C9H17NO3 — CID 13444608

IUPACethyl 2-carbamoylhexanoate
SMILESCCCCC(C(N)=O)C(=O)OCC
InChIInChI=1S/C9H17NO3/c1-3-5-6-7(8(10)11)9(12)13-4-2/h7H,3-6H2,1-2H3,(H2,10,11)
InChIKeyVPJASAGRZOFXIG-UHFFFAOYSA-N
MW187.24 g/mol
LogP0.84
Rot. Bonds6

About ethyl 2-carbamoylhexanoate

ethyl 2-carbamoylhexanoate (PubChem CID 13444608) has the molecular formula C9H17NO3 and a molecular weight of 187.24 g/mol. Its IUPAC name is ethyl 2-carbamoylhexanoate.

Molecular Properties

Compound Nameethyl 2-carbamoylhexanoate
PubChem CID13444608
Molecular FormulaC9H17NO3
Molecular Weight187.24 g/mol
Exact Mass187.12
IUPAC Nameethyl 2-carbamoylhexanoate
SMILESCCCCC(C(N)=O)C(=O)OCC
InChIInChI=1S/C9H17NO3/c1-3-5-6-7(8(10)11)9(12)13-4-2/h7H,3-6H2,1-2H3,(H2,10,11)
InChIKeyVPJASAGRZOFXIG-UHFFFAOYSA-N
XLogP0.84
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-butylpropanediamide
CID 2317243
ethane;ethyl 2-acetylhexanoate
CID 90770730
ethyl 2-(2-methylpropanoyl)hexanoate
CID 13421742
diethyl 2-carbamoylbutanedioate
CID 88798137
ethyl 2-acetyltridecanoate
CID 539486
2-carbamoylhexadecanoic acid
CID 172818471
2-carbamoylheptanoic acid;hydrochloride
CID 175556394
ethyl 12-acetyloxy-2-carbamoyl-13,13-dimethylheptadecanoate
CID 88825533
ethyl 2-methylhexanoate
CID 12714009
tetraethyl (E)-dec-5-ene-1,1,10,10-tetracarboxylate
CID 135011026
bis(2-methylpropyl) 2-butylpropanedioate
CID 141396067
diethyl 2-octyl-3-oxobutanedioate
CID 13142865

Frequently Asked Questions

What is the IUPAC name of ethyl 2-carbamoylhexanoate?
The IUPAC name of ethyl 2-carbamoylhexanoate (CID 13444608) is ethyl 2-carbamoylhexanoate.
What is the SMILES notation for ethyl 2-carbamoylhexanoate?
The canonical SMILES for ethyl 2-carbamoylhexanoate is CCCCC(C(N)=O)C(=O)OCC.
What is the InChIKey of ethyl 2-carbamoylhexanoate?
The InChIKey is VPJASAGRZOFXIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO3/c1-3-5-6-7(8(10)11)9(12)13-4-2/h7H,3-6H2,1-2H3,(H2,10,11).
What are the key properties of ethyl 2-carbamoylhexanoate?
ethyl 2-carbamoylhexanoate has a molecular weight of 187.24 g/mol, XLogP of 0.84, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-carbamoylhexanoate is sourced from PubChem (CID 13444608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).