methyl 2-(3,7-dimethyloct-6-enylamino)-2-oxoacetate

C13H23NO3 — CID 59266739

IUPACmethyl 2-(3,7-dimethyloct-6-enylamino)-2-oxoacetate
SMILESCOC(=O)C(=O)NCCC(C)CCC=C(C)C
InChIInChI=1S/C13H23NO3/c1-10(2)6-5-7-11(3)8-9-14-12(15)13(16)17-4/h6,11H,5,7-9H2,1-4H3,(H,14,15)
InChIKeyPUNIQPWKPXQRCN-UHFFFAOYSA-N
MW241.33 g/mol
LogP2.05
Rot. Bonds6

About methyl 2-(3,7-dimethyloct-6-enylamino)-2-oxoacetate

methyl 2-(3,7-dimethyloct-6-enylamino)-2-oxoacetate (PubChem CID 59266739) has the molecular formula C13H23NO3 and a molecular weight of 241.33 g/mol. Its IUPAC name is methyl 2-(3,7-dimethyloct-6-enylamino)-2-oxoacetate.

Molecular Properties

Compound Namemethyl 2-(3,7-dimethyloct-6-enylamino)-2-oxoacetate
PubChem CID59266739
Molecular FormulaC13H23NO3
Molecular Weight241.33 g/mol
Exact Mass241.17
IUPAC Namemethyl 2-(3,7-dimethyloct-6-enylamino)-2-oxoacetate
SMILESCOC(=O)C(=O)NCCC(C)CCC=C(C)C
InChIInChI=1S/C13H23NO3/c1-10(2)6-5-7-11(3)8-9-14-12(15)13(16)17-4/h6,11H,5,7-9H2,1-4H3,(H,14,15)
InChIKeyPUNIQPWKPXQRCN-UHFFFAOYSA-N
XLogP2.05
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(3,7-dimethyloct-6-enylamino)-2-oxoacetate?
The IUPAC name of methyl 2-(3,7-dimethyloct-6-enylamino)-2-oxoacetate (CID 59266739) is methyl 2-(3,7-dimethyloct-6-enylamino)-2-oxoacetate.
What is the SMILES notation for methyl 2-(3,7-dimethyloct-6-enylamino)-2-oxoacetate?
The canonical SMILES for methyl 2-(3,7-dimethyloct-6-enylamino)-2-oxoacetate is COC(=O)C(=O)NCCC(C)CCC=C(C)C.
What is the InChIKey of methyl 2-(3,7-dimethyloct-6-enylamino)-2-oxoacetate?
The InChIKey is PUNIQPWKPXQRCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO3/c1-10(2)6-5-7-11(3)8-9-14-12(15)13(16)17-4/h6,11H,5,7-9H2,1-4H3,(H,14,15).
What are the key properties of methyl 2-(3,7-dimethyloct-6-enylamino)-2-oxoacetate?
methyl 2-(3,7-dimethyloct-6-enylamino)-2-oxoacetate has a molecular weight of 241.33 g/mol, XLogP of 2.05, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3,7-dimethyloct-6-enylamino)-2-oxoacetate is sourced from PubChem (CID 59266739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).