bis(3-oxobutanamide);3,5,5-trimethylcyclohex-2-en-1-one

C17H28N2O5 — CID 23458971

IUPACbis(3-oxobutanamide);3,5,5-trimethylcyclohex-2-en-1-one
SMILESCC(=O)CC(N)=O.CC(=O)CC(N)=O.CC1=CC(=O)CC(C)(C)C1
InChIInChI=1S/C9H14O.2C4H7NO2/c1-7-4-8(10)6-9(2,3)5-7;2*1-3(6)2-4(5)7/h4H,5-6H2,1-3H3;2*2H2,1H3,(H2,5,7)
InChIKeyBMGKTPBBOMVDIO-UHFFFAOYSA-N
MW340.42 g/mol
LogP1.22
Rot. Bonds4

About bis(3-oxobutanamide);3,5,5-trimethylcyclohex-2-en-1-one

bis(3-oxobutanamide);3,5,5-trimethylcyclohex-2-en-1-one (PubChem CID 23458971) has the molecular formula C17H28N2O5 and a molecular weight of 340.42 g/mol. Its IUPAC name is bis(3-oxobutanamide);3,5,5-trimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Namebis(3-oxobutanamide);3,5,5-trimethylcyclohex-2-en-1-one
PubChem CID23458971
Molecular FormulaC17H28N2O5
Molecular Weight340.42 g/mol
Exact Mass340.20
IUPAC Namebis(3-oxobutanamide);3,5,5-trimethylcyclohex-2-en-1-one
SMILESCC(=O)CC(N)=O.CC(=O)CC(N)=O.CC1=CC(=O)CC(C)(C)C1
InChIInChI=1S/C9H14O.2C4H7NO2/c1-7-4-8(10)6-9(2,3)5-7;2*1-3(6)2-4(5)7/h4H,5-6H2,1-3H3;2*2H2,1H3,(H2,5,7)
InChIKeyBMGKTPBBOMVDIO-UHFFFAOYSA-N
XLogP1.22
TPSA137.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-[(1S)-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]acetamide
CID 131168921
5-[4-(6-Amino-2-methyl-6-oxohexan-2-yl)-3,6-dioxocyclohexa-1,4-dien-1-yl]-5-methylhexanamide
CID 20238161
Isophorone diacrylamide
CID 21274876
3,5,5-Trimethylcyclohex-2-en-1-one;urea
CID 21282221
4-[3-[2-[4-(4-Amino-4-oxobutyl)-4-methyl-3,5-dioxocyclopenten-1-yl]ethyl]-1-methyl-2,5-dioxocyclopent-3-en-1-yl]butanamide
CID 54265247
Bis(2-methylprop-2-enamide);3,5,5-trimethylcyclohex-2-en-1-one
CID 66781945
(4E,6E,8E,10E)-5,9-dimethyl-3-oxo-11-(2,6,6-trimethylcyclohexen-1-yl)undeca-4,6,8,10-tetraenamide
CID 87613309
Isocyanic acid;3,5,5-trimethylcyclohex-2-en-1-one
CID 88418768
Hexanediamide;3,5,5-trimethylcyclohex-2-en-1-one
CID 89701214
Prop-2-enamide;3,5,5-trimethylcyclohex-2-en-1-one
CID 164147355
Isocyanic acid;bis(3,5,5-trimethylcyclohex-2-en-1-one)
CID 172750925
Isocyanic acid;3,5,5-trimethylcyclohex-2-en-1-one
CID 172751878

Frequently Asked Questions

What is the IUPAC name of bis(3-oxobutanamide);3,5,5-trimethylcyclohex-2-en-1-one?
The IUPAC name of bis(3-oxobutanamide);3,5,5-trimethylcyclohex-2-en-1-one (CID 23458971) is bis(3-oxobutanamide);3,5,5-trimethylcyclohex-2-en-1-one.
What is the SMILES notation for bis(3-oxobutanamide);3,5,5-trimethylcyclohex-2-en-1-one?
The canonical SMILES for bis(3-oxobutanamide);3,5,5-trimethylcyclohex-2-en-1-one is CC(=O)CC(N)=O.CC(=O)CC(N)=O.CC1=CC(=O)CC(C)(C)C1.
What is the InChIKey of bis(3-oxobutanamide);3,5,5-trimethylcyclohex-2-en-1-one?
The InChIKey is BMGKTPBBOMVDIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O.2C4H7NO2/c1-7-4-8(10)6-9(2,3)5-7;2*1-3(6)2-4(5)7/h4H,5-6H2,1-3H3;2*2H2,1H3,(H2,5,7).
What are the key properties of bis(3-oxobutanamide);3,5,5-trimethylcyclohex-2-en-1-one?
bis(3-oxobutanamide);3,5,5-trimethylcyclohex-2-en-1-one has a molecular weight of 340.42 g/mol, XLogP of 1.22, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-oxobutanamide);3,5,5-trimethylcyclohex-2-en-1-one is sourced from PubChem (CID 23458971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).