5,6-dimethyl-2-(pentan-3-ylamino)cyclohex-4-ene-1,3-dione

C13H21NO2 — CID 168665463

IUPAC5,6-dimethyl-2-(pentan-3-ylamino)cyclohex-4-ene-1,3-dione
SMILESCCC(CC)NC1C(=O)C=C(C)C(C)C1=O
InChIInChI=1S/C13H21NO2/c1-5-10(6-2)14-12-11(15)7-8(3)9(4)13(12)16/h7,9-10,12,14H,5-6H2,1-4H3
InChIKeySUJUQNNKNVYASG-UHFFFAOYSA-N
MW223.32 g/mol
LogP1.87
Rot. Bonds4

About 5,6-dimethyl-2-(pentan-3-ylamino)cyclohex-4-ene-1,3-dione

5,6-dimethyl-2-(pentan-3-ylamino)cyclohex-4-ene-1,3-dione (PubChem CID 168665463) has the molecular formula C13H21NO2 and a molecular weight of 223.32 g/mol. Its IUPAC name is 5,6-dimethyl-2-(pentan-3-ylamino)cyclohex-4-ene-1,3-dione.

Molecular Properties

Compound Name5,6-dimethyl-2-(pentan-3-ylamino)cyclohex-4-ene-1,3-dione
PubChem CID168665463
Molecular FormulaC13H21NO2
Molecular Weight223.32 g/mol
Exact Mass223.16
IUPAC Name5,6-dimethyl-2-(pentan-3-ylamino)cyclohex-4-ene-1,3-dione
SMILESCCC(CC)NC1C(=O)C=C(C)C(C)C1=O
InChIInChI=1S/C13H21NO2/c1-5-10(6-2)14-12-11(15)7-8(3)9(4)13(12)16/h7,9-10,12,14H,5-6H2,1-4H3
InChIKeySUJUQNNKNVYASG-UHFFFAOYSA-N
XLogP1.87
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5,6-dimethyl-2-(pentan-3-ylamino)cyclohex-4-ene-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-Methyl-1-azaspiro[5.5]undec-3-en-5-one
CID 5200370
3-[1-(Ethylamino)ethyl]-4,4-dimethylcyclohex-2-en-1-one
CID 18320348
3-(Ethylaminomethyl)-4,4-dimethylcyclohex-2-en-1-one
CID 18320420
4-(7-Butyl-8-oxoundecyl)-5-[3-oxo-2-(propylamino)hexyl]cyclohexa-3,5-diene-1,2-dione
CID 58445888
(4R)-2,4,9-trimethyl-4-(propan-2-ylamino)dec-8-en-3-one
CID 59409604
(4S)-2,4,9-trimethyl-4-(propan-2-ylamino)dec-8-en-3-one
CID 59409612
2,9-Dimethyl-4-(5-methylhex-4-enyl)-4-(propan-2-ylamino)dec-8-en-3-one
CID 59409623
1-[3-(3,6-Dimethylcyclohexen-1-yl)butan-2-ylamino]propan-2-one
CID 70993166
(3R)-3,8-dimethyl-3-(methylamino)non-7-en-2-one
CID 89053063
(E,3S,4R,5R)-4,5-dimethyl-3-(methylamino)non-7-en-2-one
CID 89190333
6-(1-Cyclohexylbutylamino)-3-propylcyclohex-2-en-1-one
CID 123621235
(3R)-3,8-dimethyl-3-(propan-2-ylamino)non-7-en-2-one
CID 126510018

Frequently Asked Questions

What is the IUPAC name of 5,6-dimethyl-2-(pentan-3-ylamino)cyclohex-4-ene-1,3-dione?
The IUPAC name of 5,6-dimethyl-2-(pentan-3-ylamino)cyclohex-4-ene-1,3-dione (CID 168665463) is 5,6-dimethyl-2-(pentan-3-ylamino)cyclohex-4-ene-1,3-dione.
What is the SMILES notation for 5,6-dimethyl-2-(pentan-3-ylamino)cyclohex-4-ene-1,3-dione?
The canonical SMILES for 5,6-dimethyl-2-(pentan-3-ylamino)cyclohex-4-ene-1,3-dione is CCC(CC)NC1C(=O)C=C(C)C(C)C1=O.
What is the InChIKey of 5,6-dimethyl-2-(pentan-3-ylamino)cyclohex-4-ene-1,3-dione?
The InChIKey is SUJUQNNKNVYASG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2/c1-5-10(6-2)14-12-11(15)7-8(3)9(4)13(12)16/h7,9-10,12,14H,5-6H2,1-4H3.
What are the key properties of 5,6-dimethyl-2-(pentan-3-ylamino)cyclohex-4-ene-1,3-dione?
5,6-dimethyl-2-(pentan-3-ylamino)cyclohex-4-ene-1,3-dione has a molecular weight of 223.32 g/mol, XLogP of 1.87, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-2-(pentan-3-ylamino)cyclohex-4-ene-1,3-dione is sourced from PubChem (CID 168665463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).