methyl N-(5-methyl-2,4-dioxoheptan-3-yl)carbamate

C10H17NO4 — CID 91334661

IUPACmethyl N-(5-methyl-2,4-dioxoheptan-3-yl)carbamate
SMILESCCC(C)C(=O)C(NC(=O)OC)C(C)=O
InChIInChI=1S/C10H17NO4/c1-5-6(2)9(13)8(7(3)12)11-10(14)15-4/h6,8H,5H2,1-4H3,(H,11,14)
InChIKeyLUWMSOAIXZBOGN-UHFFFAOYSA-N
MW215.25 g/mol
LogP0.92
Rot. Bonds5

About methyl N-(5-methyl-2,4-dioxoheptan-3-yl)carbamate

methyl N-(5-methyl-2,4-dioxoheptan-3-yl)carbamate (PubChem CID 91334661) has the molecular formula C10H17NO4 and a molecular weight of 215.25 g/mol. Its IUPAC name is methyl N-(5-methyl-2,4-dioxoheptan-3-yl)carbamate.

Molecular Properties

Compound Namemethyl N-(5-methyl-2,4-dioxoheptan-3-yl)carbamate
PubChem CID91334661
Molecular FormulaC10H17NO4
Molecular Weight215.25 g/mol
Exact Mass215.12
IUPAC Namemethyl N-(5-methyl-2,4-dioxoheptan-3-yl)carbamate
SMILESCCC(C)C(=O)C(NC(=O)OC)C(C)=O
InChIInChI=1S/C10H17NO4/c1-5-6(2)9(13)8(7(3)12)11-10(14)15-4/h6,8H,5H2,1-4H3,(H,11,14)
InChIKeyLUWMSOAIXZBOGN-UHFFFAOYSA-N
XLogP0.92
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.25
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl N-(5-methyl-2,4-dioxoheptan-3-yl)carbamate?
The IUPAC name of methyl N-(5-methyl-2,4-dioxoheptan-3-yl)carbamate (CID 91334661) is methyl N-(5-methyl-2,4-dioxoheptan-3-yl)carbamate.
What is the SMILES notation for methyl N-(5-methyl-2,4-dioxoheptan-3-yl)carbamate?
The canonical SMILES for methyl N-(5-methyl-2,4-dioxoheptan-3-yl)carbamate is CCC(C)C(=O)C(NC(=O)OC)C(C)=O.
What is the InChIKey of methyl N-(5-methyl-2,4-dioxoheptan-3-yl)carbamate?
The InChIKey is LUWMSOAIXZBOGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO4/c1-5-6(2)9(13)8(7(3)12)11-10(14)15-4/h6,8H,5H2,1-4H3,(H,11,14).
What are the key properties of methyl N-(5-methyl-2,4-dioxoheptan-3-yl)carbamate?
methyl N-(5-methyl-2,4-dioxoheptan-3-yl)carbamate has a molecular weight of 215.25 g/mol, XLogP of 0.92, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-(5-methyl-2,4-dioxoheptan-3-yl)carbamate is sourced from PubChem (CID 91334661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).