tert-butyl N-methyl-N-[(E)-6-methyl-5-oxohept-3-enyl]carbamate

C14H25NO3 — CID 135165472

IUPACtert-butyl N-methyl-N-[(E)-6-methyl-5-oxohept-3-enyl]carbamate
SMILESCC(C)C(=O)/C=C/CCN(C)C(=O)OC(C)(C)C
InChIInChI=1S/C14H25NO3/c1-11(2)12(16)9-7-8-10-15(6)13(17)18-14(3,4)5/h7,9,11H,8,10H2,1-6H3/b9-7+
InChIKeyJWNICQZBAPUDEY-VQHVLOKHSA-N
MW255.36 g/mol
LogP3.02
Rot. Bonds5

About tert-butyl N-methyl-N-[(E)-6-methyl-5-oxohept-3-enyl]carbamate

tert-butyl N-methyl-N-[(E)-6-methyl-5-oxohept-3-enyl]carbamate (PubChem CID 135165472) has the molecular formula C14H25NO3 and a molecular weight of 255.36 g/mol. Its IUPAC name is tert-butyl N-methyl-N-[(E)-6-methyl-5-oxohept-3-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-methyl-N-[(E)-6-methyl-5-oxohept-3-enyl]carbamate
PubChem CID135165472
Molecular FormulaC14H25NO3
Molecular Weight255.36 g/mol
Exact Mass255.18
IUPAC Nametert-butyl N-methyl-N-[(E)-6-methyl-5-oxohept-3-enyl]carbamate
SMILESCC(C)C(=O)/C=C/CCN(C)C(=O)OC(C)(C)C
InChIInChI=1S/C14H25NO3/c1-11(2)12(16)9-7-8-10-15(6)13(17)18-14(3,4)5/h7,9,11H,8,10H2,1-6H3/b9-7+
InChIKeyJWNICQZBAPUDEY-VQHVLOKHSA-N
XLogP3.02
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methyl-N-[(E)-6-methyl-5-oxohept-3-enyl]carbamate?
The IUPAC name of tert-butyl N-methyl-N-[(E)-6-methyl-5-oxohept-3-enyl]carbamate (CID 135165472) is tert-butyl N-methyl-N-[(E)-6-methyl-5-oxohept-3-enyl]carbamate.
What is the SMILES notation for tert-butyl N-methyl-N-[(E)-6-methyl-5-oxohept-3-enyl]carbamate?
The canonical SMILES for tert-butyl N-methyl-N-[(E)-6-methyl-5-oxohept-3-enyl]carbamate is CC(C)C(=O)/C=C/CCN(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-methyl-N-[(E)-6-methyl-5-oxohept-3-enyl]carbamate?
The InChIKey is JWNICQZBAPUDEY-VQHVLOKHSA-N. The full InChI is InChI=1S/C14H25NO3/c1-11(2)12(16)9-7-8-10-15(6)13(17)18-14(3,4)5/h7,9,11H,8,10H2,1-6H3/b9-7+.
What are the key properties of tert-butyl N-methyl-N-[(E)-6-methyl-5-oxohept-3-enyl]carbamate?
tert-butyl N-methyl-N-[(E)-6-methyl-5-oxohept-3-enyl]carbamate has a molecular weight of 255.36 g/mol, XLogP of 3.02, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-methyl-N-[(E)-6-methyl-5-oxohept-3-enyl]carbamate is sourced from PubChem (CID 135165472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).