methyl N-(2,4-dioxohexan-3-yl)carbamate

C8H13NO4 — CID 123508434

IUPACmethyl N-(2,4-dioxohexan-3-yl)carbamate
SMILESCCC(=O)C(NC(=O)OC)C(C)=O
InChIInChI=1S/C8H13NO4/c1-4-6(11)7(5(2)10)9-8(12)13-3/h7H,4H2,1-3H3,(H,9,12)
InChIKeyBMSNERJBMXOKJT-UHFFFAOYSA-N
MW187.19 g/mol
LogP0.28
Rot. Bonds4

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

methyl N-(2,4-dioxohexan-3-yl)carbamate (PubChem CID 123508434) has the molecular formula C8H13NO4 and a molecular weight of 187.19 g/mol. Its IUPAC name is methyl N-(2,4-dioxohexan-3-yl)carbamate.

Molecular Properties

Compound Namemethyl N-(2,4-dioxohexan-3-yl)carbamate
PubChem CID123508434
Molecular FormulaC8H13NO4
Molecular Weight187.19 g/mol
Exact Mass187.08
IUPAC Namemethyl N-(2,4-dioxohexan-3-yl)carbamate
SMILESCCC(=O)C(NC(=O)OC)C(C)=O
InChIInChI=1S/C8H13NO4/c1-4-6(11)7(5(2)10)9-8(12)13-3/h7H,4H2,1-3H3,(H,9,12)
InChIKeyBMSNERJBMXOKJT-UHFFFAOYSA-N
XLogP0.28
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.19
LogP ≤ 50.28
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-(2,4-dioxohexan-3-yl)carbamate?
The IUPAC name of methyl N-(2,4-dioxohexan-3-yl)carbamate (CID 123508434) is methyl N-(2,4-dioxohexan-3-yl)carbamate.
What is the SMILES notation for methyl N-(2,4-dioxohexan-3-yl)carbamate?
The canonical SMILES for methyl N-(2,4-dioxohexan-3-yl)carbamate is CCC(=O)C(NC(=O)OC)C(C)=O.
What is the InChIKey of methyl N-(2,4-dioxohexan-3-yl)carbamate?
The InChIKey is BMSNERJBMXOKJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO4/c1-4-6(11)7(5(2)10)9-8(12)13-3/h7H,4H2,1-3H3,(H,9,12).
What are the key properties of methyl N-(2,4-dioxohexan-3-yl)carbamate?
methyl N-(2,4-dioxohexan-3-yl)carbamate has a molecular weight of 187.19 g/mol, XLogP of 0.28, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-(2,4-dioxohexan-3-yl)carbamate is sourced from PubChem (CID 123508434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).