methyl 2-[1-(hexanoylamino)-4-oxocyclohexyl]acetate

C15H25NO4 — CID 18340787

IUPACmethyl 2-[1-(hexanoylamino)-4-oxocyclohexyl]acetate
SMILESCCCCCC(=O)NC1(CC(=O)OC)CCC(=O)CC1
InChIInChI=1S/C15H25NO4/c1-3-4-5-6-13(18)16-15(11-14(19)20-2)9-7-12(17)8-10-15/h3-11H2,1-2H3,(H,16,18)
InChIKeyNCEBWESYEFEHGL-UHFFFAOYSA-N
MW283.37 g/mol
LogP2.13
Rot. Bonds7

About methyl 2-[1-(hexanoylamino)-4-oxocyclohexyl]acetate

methyl 2-[1-(hexanoylamino)-4-oxocyclohexyl]acetate (PubChem CID 18340787) has the molecular formula C15H25NO4 and a molecular weight of 283.37 g/mol. Its IUPAC name is methyl 2-[1-(hexanoylamino)-4-oxocyclohexyl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-(hexanoylamino)-4-oxocyclohexyl]acetate
PubChem CID18340787
Molecular FormulaC15H25NO4
Molecular Weight283.37 g/mol
Exact Mass283.18
IUPAC Namemethyl 2-[1-(hexanoylamino)-4-oxocyclohexyl]acetate
SMILESCCCCCC(=O)NC1(CC(=O)OC)CCC(=O)CC1
InChIInChI=1S/C15H25NO4/c1-3-4-5-6-13(18)16-15(11-14(19)20-2)9-7-12(17)8-10-15/h3-11H2,1-2H3,(H,16,18)
InChIKeyNCEBWESYEFEHGL-UHFFFAOYSA-N
XLogP2.13
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(1-Acetylamino-cyclohexyl)-acetic acid
CID 25775332
2-[1-(2,2-Dimethylpropanoylamino)cyclohexyl]acetic acid
CID 64670376
Valeroyl-beta-3-Ac6c-OH
CID 64672338
Methyl 2-[1-(hexanoylamino)-4-methoxycyclohexyl]acetate
CID 18340783
Methyl 3-[2-(2-methoxy-2-oxoethyl)-5-oxopyrrolidin-2-yl]propanoate
CID 20614729
Methyl 2-(1-((tert-butoxycarbonyl)amino)cyclohexyl)acetate
CID 58846184
Methyl 2-[1-(hexanoylamino)-4-methylcyclohexyl]acetate
CID 60082449
[1-(2-Methoxy-2-oxoethyl)cyclohexyl]carbamic acid
CID 68048143
Ethyl 3-acetamido-3-methylheptanoate
CID 87327241
Ethyl 2-(1-((tert-butoxycarbonyl)amino)cyclohexyl)acetate
CID 89870022
Ethyl 3-(1-(2-methoxy-2-oxoethyl)cyclohexylamino)-3-oxopropanoate
CID 118253088
Methyl 2-(1-acetamidocyclohexyl)acetate
CID 139719660

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-(hexanoylamino)-4-oxocyclohexyl]acetate?
The IUPAC name of methyl 2-[1-(hexanoylamino)-4-oxocyclohexyl]acetate (CID 18340787) is methyl 2-[1-(hexanoylamino)-4-oxocyclohexyl]acetate.
What is the SMILES notation for methyl 2-[1-(hexanoylamino)-4-oxocyclohexyl]acetate?
The canonical SMILES for methyl 2-[1-(hexanoylamino)-4-oxocyclohexyl]acetate is CCCCCC(=O)NC1(CC(=O)OC)CCC(=O)CC1.
What is the InChIKey of methyl 2-[1-(hexanoylamino)-4-oxocyclohexyl]acetate?
The InChIKey is NCEBWESYEFEHGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO4/c1-3-4-5-6-13(18)16-15(11-14(19)20-2)9-7-12(17)8-10-15/h3-11H2,1-2H3,(H,16,18).
What are the key properties of methyl 2-[1-(hexanoylamino)-4-oxocyclohexyl]acetate?
methyl 2-[1-(hexanoylamino)-4-oxocyclohexyl]acetate has a molecular weight of 283.37 g/mol, XLogP of 2.13, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-(hexanoylamino)-4-oxocyclohexyl]acetate is sourced from PubChem (CID 18340787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).