tert-butyl N-(2,6-dimethyl-3-oxoheptan-4-ylidene)carbamate

C14H25NO3 — CID 123322132

IUPACtert-butyl N-(2,6-dimethyl-3-oxoheptan-4-ylidene)carbamate
SMILESCC(C)CC(=NC(=O)OC(C)(C)C)C(=O)C(C)C
InChIInChI=1S/C14H25NO3/c1-9(2)8-11(12(16)10(3)4)15-13(17)18-14(5,6)7/h9-10H,8H2,1-7H3
InChIKeyTXQWHZWEZQWBLN-UHFFFAOYSA-N
MW255.36 g/mol
LogP3.63
Rot. Bonds4

About tert-butyl N-(2,6-dimethyl-3-oxoheptan-4-ylidene)carbamate

tert-butyl N-(2,6-dimethyl-3-oxoheptan-4-ylidene)carbamate (PubChem CID 123322132) has the molecular formula C14H25NO3 and a molecular weight of 255.36 g/mol. Its IUPAC name is tert-butyl N-(2,6-dimethyl-3-oxoheptan-4-ylidene)carbamate.

Molecular Properties

Compound Nametert-butyl N-(2,6-dimethyl-3-oxoheptan-4-ylidene)carbamate
PubChem CID123322132
Molecular FormulaC14H25NO3
Molecular Weight255.36 g/mol
Exact Mass255.18
IUPAC Nametert-butyl N-(2,6-dimethyl-3-oxoheptan-4-ylidene)carbamate
SMILESCC(C)CC(=NC(=O)OC(C)(C)C)C(=O)C(C)C
InChIInChI=1S/C14H25NO3/c1-9(2)8-11(12(16)10(3)4)15-13(17)18-14(5,6)7/h9-10H,8H2,1-7H3
InChIKeyTXQWHZWEZQWBLN-UHFFFAOYSA-N
XLogP3.63
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 53.63
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 tert-butyl N-(2,6-dimethyl-3-oxoheptan-4-ylidene)carbamate?
The IUPAC name of tert-butyl N-(2,6-dimethyl-3-oxoheptan-4-ylidene)carbamate (CID 123322132) is tert-butyl N-(2,6-dimethyl-3-oxoheptan-4-ylidene)carbamate.
What is the SMILES notation for tert-butyl N-(2,6-dimethyl-3-oxoheptan-4-ylidene)carbamate?
The canonical SMILES for tert-butyl N-(2,6-dimethyl-3-oxoheptan-4-ylidene)carbamate is CC(C)CC(=NC(=O)OC(C)(C)C)C(=O)C(C)C.
What is the InChIKey of tert-butyl N-(2,6-dimethyl-3-oxoheptan-4-ylidene)carbamate?
The InChIKey is TXQWHZWEZQWBLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO3/c1-9(2)8-11(12(16)10(3)4)15-13(17)18-14(5,6)7/h9-10H,8H2,1-7H3.
What are the key properties of tert-butyl N-(2,6-dimethyl-3-oxoheptan-4-ylidene)carbamate?
tert-butyl N-(2,6-dimethyl-3-oxoheptan-4-ylidene)carbamate has a molecular weight of 255.36 g/mol, XLogP of 3.63, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(2,6-dimethyl-3-oxoheptan-4-ylidene)carbamate is sourced from PubChem (CID 123322132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).