N-[(E)-2,5-dimethyl-6-oxohept-4-en-3-yl]-2-formamido-N,3,3-trimethylbutanamide

C17H30N2O3 — CID 88892478

IUPACN-[(E)-2,5-dimethyl-6-oxohept-4-en-3-yl]-2-formamido-N,3,3-trimethylbutanamide
SMILESCC(=O)/C(C)=C/C(C(C)C)N(C)C(=O)C(NC=O)C(C)(C)C
InChIInChI=1S/C17H30N2O3/c1-11(2)14(9-12(3)13(4)21)19(8)16(22)15(18-10-20)17(5,6)7/h9-11,14-15H,1-8H3,(H,18,20)/b12-9+
InChIKeyAGRYMTXURVONLJ-FMIVXFBMSA-N
MW310.44 g/mol
LogP2.17
Rot. Bonds7

About N-[(E)-2,5-dimethyl-6-oxohept-4-en-3-yl]-2-formamido-N,3,3-trimethylbutanamide

N-[(E)-2,5-dimethyl-6-oxohept-4-en-3-yl]-2-formamido-N,3,3-trimethylbutanamide (PubChem CID 88892478) has the molecular formula C17H30N2O3 and a molecular weight of 310.44 g/mol. Its IUPAC name is N-[(E)-2,5-dimethyl-6-oxohept-4-en-3-yl]-2-formamido-N,3,3-trimethylbutanamide.

Molecular Properties

Compound NameN-[(E)-2,5-dimethyl-6-oxohept-4-en-3-yl]-2-formamido-N,3,3-trimethylbutanamide
PubChem CID88892478
Molecular FormulaC17H30N2O3
Molecular Weight310.44 g/mol
Exact Mass310.23
IUPAC NameN-[(E)-2,5-dimethyl-6-oxohept-4-en-3-yl]-2-formamido-N,3,3-trimethylbutanamide
SMILESCC(=O)/C(C)=C/C(C(C)C)N(C)C(=O)C(NC=O)C(C)(C)C
InChIInChI=1S/C17H30N2O3/c1-11(2)14(9-12(3)13(4)21)19(8)16(22)15(18-10-20)17(5,6)7/h9-11,14-15H,1-8H3,(H,18,20)/b12-9+
InChIKeyAGRYMTXURVONLJ-FMIVXFBMSA-N
XLogP2.17
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.44
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-2,5-dimethyl-6-oxohept-4-en-3-yl]-2-formamido-N,3,3-trimethylbutanamide?
The IUPAC name of N-[(E)-2,5-dimethyl-6-oxohept-4-en-3-yl]-2-formamido-N,3,3-trimethylbutanamide (CID 88892478) is N-[(E)-2,5-dimethyl-6-oxohept-4-en-3-yl]-2-formamido-N,3,3-trimethylbutanamide.
What is the SMILES notation for N-[(E)-2,5-dimethyl-6-oxohept-4-en-3-yl]-2-formamido-N,3,3-trimethylbutanamide?
The canonical SMILES for N-[(E)-2,5-dimethyl-6-oxohept-4-en-3-yl]-2-formamido-N,3,3-trimethylbutanamide is CC(=O)/C(C)=C/C(C(C)C)N(C)C(=O)C(NC=O)C(C)(C)C.
What is the InChIKey of N-[(E)-2,5-dimethyl-6-oxohept-4-en-3-yl]-2-formamido-N,3,3-trimethylbutanamide?
The InChIKey is AGRYMTXURVONLJ-FMIVXFBMSA-N. The full InChI is InChI=1S/C17H30N2O3/c1-11(2)14(9-12(3)13(4)21)19(8)16(22)15(18-10-20)17(5,6)7/h9-11,14-15H,1-8H3,(H,18,20)/b12-9+.
What are the key properties of N-[(E)-2,5-dimethyl-6-oxohept-4-en-3-yl]-2-formamido-N,3,3-trimethylbutanamide?
N-[(E)-2,5-dimethyl-6-oxohept-4-en-3-yl]-2-formamido-N,3,3-trimethylbutanamide has a molecular weight of 310.44 g/mol, XLogP of 2.17, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-2,5-dimethyl-6-oxohept-4-en-3-yl]-2-formamido-N,3,3-trimethylbutanamide is sourced from PubChem (CID 88892478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).