2,3-dimethylhexane;ethane;4-methyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione

C20H37NO2 — CID 144517231

IUPAC2,3-dimethylhexane;ethane;4-methyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESCC.CCCC(C)C(C)C.CN1C(=O)C2C3CCC(C3)C2C1=O
InChIInChI=1S/C10H13NO2.C8H18.C2H6/c1-11-9(12)7-5-2-3-6(4-5)8(7)10(11)13;1-5-6-8(4)7(2)3;1-2/h5-8H,2-4H2,1H3;7-8H,5-6H2,1-4H3;1-2H3
InChIKeyIRNGVDPKOYISHF-UHFFFAOYSA-N
MW323.52 g/mol
LogP4.75
Rot. Bonds3

About 2,3-dimethylhexane;ethane;4-methyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione

2,3-dimethylhexane;ethane;4-methyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione (PubChem CID 144517231) has the molecular formula C20H37NO2 and a molecular weight of 323.52 g/mol. Its IUPAC name is 2,3-dimethylhexane;ethane;4-methyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione.

Molecular Properties

Compound Name2,3-dimethylhexane;ethane;4-methyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
PubChem CID144517231
Molecular FormulaC20H37NO2
Molecular Weight323.52 g/mol
Exact Mass323.28
IUPAC Name2,3-dimethylhexane;ethane;4-methyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESCC.CCCC(C)C(C)C.CN1C(=O)C2C3CCC(C3)C2C1=O
InChIInChI=1S/C10H13NO2.C8H18.C2H6/c1-11-9(12)7-5-2-3-6(4-5)8(7)10(11)13;1-5-6-8(4)7(2)3;1-2/h5-8H,2-4H2,1H3;7-8H,5-6H2,1-4H3;1-2H3
InChIKeyIRNGVDPKOYISHF-UHFFFAOYSA-N
XLogP4.75
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.52
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2,3-dimethylhexane;ethane;4-methyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione with MolForge

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Related Compounds

(1S,2R,6S,7R)-4-methyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 148604993
(2S)-2-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanoate
CID 6560858
CID 174112007
CID 174112007
4-(2-methylbutan-2-yl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 154985598
(2R)-2-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3-methylbutanoate
CID 11880216
(1S,2R,6S,7S)-4-(3,5-dimethylphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 18555085
3-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanoic acid
CID 7175717
(2R,6S,8S,10S)-4-methyl-4-azatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione;(2S,6R,8R,10S)-4-methyl-4-azatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione
CID 160896047
(1R,2R,4S,5S,8R,9R,11R,12R)-pentacyclo[10.2.1.15,8.02,11.04,9]hexadecane-3,10-dione
CID 98477807
(1R,2R,5R,6R)-10-methyl-10-azatricyclo[4.3.1.12,5]undecan-8-one
CID 98156442
3-cyclopropyl-7-methyl-1-pentan-2-yl-1,4-diazepane-2,5-dione
CID 114013090
(1R,2S,6S,7S)-4-(5-methyl-1,2-oxazol-3-yl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 11871787

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethylhexane;ethane;4-methyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The IUPAC name of 2,3-dimethylhexane;ethane;4-methyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione (CID 144517231) is 2,3-dimethylhexane;ethane;4-methyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione.
What is the SMILES notation for 2,3-dimethylhexane;ethane;4-methyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The canonical SMILES for 2,3-dimethylhexane;ethane;4-methyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione is CC.CCCC(C)C(C)C.CN1C(=O)C2C3CCC(C3)C2C1=O.
What is the InChIKey of 2,3-dimethylhexane;ethane;4-methyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The InChIKey is IRNGVDPKOYISHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO2.C8H18.C2H6/c1-11-9(12)7-5-2-3-6(4-5)8(7)10(11)13;1-5-6-8(4)7(2)3;1-2/h5-8H,2-4H2,1H3;7-8H,5-6H2,1-4H3;1-2H3.
What are the key properties of 2,3-dimethylhexane;ethane;4-methyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
2,3-dimethylhexane;ethane;4-methyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione has a molecular weight of 323.52 g/mol, XLogP of 4.75, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethylhexane;ethane;4-methyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione is sourced from PubChem (CID 144517231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).