methyl N-(2,5-dimethyl-4-oxohexan-3-ylidene)carbamate

C10H17NO3 — CID 91120068

IUPACmethyl N-(2,5-dimethyl-4-oxohexan-3-ylidene)carbamate
SMILESCOC(=O)N=C(C(=O)C(C)C)C(C)C
InChIInChI=1S/C10H17NO3/c1-6(2)8(9(12)7(3)4)11-10(13)14-5/h6-7H,1-5H3
InChIKeyIUJMUDHWQRNYCC-UHFFFAOYSA-N
MW199.25 g/mol
LogP2.07
Rot. Bonds3

About methyl N-(2,5-dimethyl-4-oxohexan-3-ylidene)carbamate

methyl N-(2,5-dimethyl-4-oxohexan-3-ylidene)carbamate (PubChem CID 91120068) has the molecular formula C10H17NO3 and a molecular weight of 199.25 g/mol. Its IUPAC name is methyl N-(2,5-dimethyl-4-oxohexan-3-ylidene)carbamate.

Molecular Properties

Compound Namemethyl N-(2,5-dimethyl-4-oxohexan-3-ylidene)carbamate
PubChem CID91120068
Molecular FormulaC10H17NO3
Molecular Weight199.25 g/mol
Exact Mass199.12
IUPAC Namemethyl N-(2,5-dimethyl-4-oxohexan-3-ylidene)carbamate
SMILESCOC(=O)N=C(C(=O)C(C)C)C(C)C
InChIInChI=1S/C10H17NO3/c1-6(2)8(9(12)7(3)4)11-10(13)14-5/h6-7H,1-5H3
InChIKeyIUJMUDHWQRNYCC-UHFFFAOYSA-N
XLogP2.07
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl N-(2,5-dimethyl-4-oxohexan-3-ylidene)carbamate?
The IUPAC name of methyl N-(2,5-dimethyl-4-oxohexan-3-ylidene)carbamate (CID 91120068) is methyl N-(2,5-dimethyl-4-oxohexan-3-ylidene)carbamate.
What is the SMILES notation for methyl N-(2,5-dimethyl-4-oxohexan-3-ylidene)carbamate?
The canonical SMILES for methyl N-(2,5-dimethyl-4-oxohexan-3-ylidene)carbamate is COC(=O)N=C(C(=O)C(C)C)C(C)C.
What is the InChIKey of methyl N-(2,5-dimethyl-4-oxohexan-3-ylidene)carbamate?
The InChIKey is IUJMUDHWQRNYCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO3/c1-6(2)8(9(12)7(3)4)11-10(13)14-5/h6-7H,1-5H3.
What are the key properties of methyl N-(2,5-dimethyl-4-oxohexan-3-ylidene)carbamate?
methyl N-(2,5-dimethyl-4-oxohexan-3-ylidene)carbamate has a molecular weight of 199.25 g/mol, XLogP of 2.07, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-(2,5-dimethyl-4-oxohexan-3-ylidene)carbamate is sourced from PubChem (CID 91120068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).