2,2,4,4,6-pentamethyl-3,5-dioxoheptanamide

C12H21NO3 — CID 121014764

IUPAC2,2,4,4,6-pentamethyl-3,5-dioxoheptanamide
SMILESCC(C)C(=O)C(C)(C)C(=O)C(C)(C)C(N)=O
InChIInChI=1S/C12H21NO3/c1-7(2)8(14)11(3,4)9(15)12(5,6)10(13)16/h7H,1-6H3,(H2,13,16)
InChIKeyTUVJNSDDBJVWCC-UHFFFAOYSA-N
MW227.30 g/mol
LogP1.32
Rot. Bonds5

About 2,2,4,4,6-pentamethyl-3,5-dioxoheptanamide

2,2,4,4,6-pentamethyl-3,5-dioxoheptanamide (PubChem CID 121014764) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is 2,2,4,4,6-pentamethyl-3,5-dioxoheptanamide.

Molecular Properties

Compound Name2,2,4,4,6-pentamethyl-3,5-dioxoheptanamide
PubChem CID121014764
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Name2,2,4,4,6-pentamethyl-3,5-dioxoheptanamide
SMILESCC(C)C(=O)C(C)(C)C(=O)C(C)(C)C(N)=O
InChIInChI=1S/C12H21NO3/c1-7(2)8(14)11(3,4)9(15)12(5,6)10(13)16/h7H,1-6H3,(H2,13,16)
InChIKeyTUVJNSDDBJVWCC-UHFFFAOYSA-N
XLogP1.32
TPSA77.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,2,4-trimethyl-1-[4-(2,2,4-trimethyl-3-oxopentanoyl)piperazin-1-yl]pentane-1,3-dione
CID 3056457
2-(2-methylpropanoyloxy)ethyl 2,2,4-trimethyl-3-oxopentanoate
CID 521167
5-amino-4-hydroxy-2,4,5-trimethylhexan-3-one
CID 135136590
2,4,4,5,5-pentamethylhexan-3-one
CID 12642535
2-methyl-2-propan-2-ylpropanediamide
CID 45122126
4-(diethylamino)-2,4-dimethylhexan-3-one
CID 79063676
4-amino-2,4-dimethylhexan-3-one
CID 116590206
1,1-diamino-1-iodo-3-methylbutan-2-one
CID 163707476
(3R)-3-amino-2,2-dimethylbutanamide
CID 88924219
(2S)-2-amino-2,3-dimethylbutanamide
CID 10154071
3-hydrazinyl-2,2-dimethyl-3-oxopropanamide
CID 119096554
2,4,5,5-tetramethyl-4-propan-2-ylhexan-3-one
CID 13379788

Frequently Asked Questions

What is the IUPAC name of 2,2,4,4,6-pentamethyl-3,5-dioxoheptanamide?
The IUPAC name of 2,2,4,4,6-pentamethyl-3,5-dioxoheptanamide (CID 121014764) is 2,2,4,4,6-pentamethyl-3,5-dioxoheptanamide.
What is the SMILES notation for 2,2,4,4,6-pentamethyl-3,5-dioxoheptanamide?
The canonical SMILES for 2,2,4,4,6-pentamethyl-3,5-dioxoheptanamide is CC(C)C(=O)C(C)(C)C(=O)C(C)(C)C(N)=O.
What is the InChIKey of 2,2,4,4,6-pentamethyl-3,5-dioxoheptanamide?
The InChIKey is TUVJNSDDBJVWCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO3/c1-7(2)8(14)11(3,4)9(15)12(5,6)10(13)16/h7H,1-6H3,(H2,13,16).
What are the key properties of 2,2,4,4,6-pentamethyl-3,5-dioxoheptanamide?
2,2,4,4,6-pentamethyl-3,5-dioxoheptanamide has a molecular weight of 227.30 g/mol, XLogP of 1.32, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,4,4,6-pentamethyl-3,5-dioxoheptanamide is sourced from PubChem (CID 121014764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).