3,3-dimethylhexane;1-methylpyrrole-2,5-dione

C13H23NO2 — CID 142903150

IUPAC3,3-dimethylhexane;1-methylpyrrole-2,5-dione
SMILESCCCC(C)(C)CC.CN1C(=O)C=CC1=O
InChIInChI=1S/C8H18.C5H5NO2/c1-5-7-8(3,4)6-2;1-6-4(7)2-3-5(6)8/h5-7H2,1-4H3;2-3H,1H3
InChIKeyXRWPIJBTDZQDAB-UHFFFAOYSA-N
MW225.33 g/mol
LogP2.76
Rot. Bonds3

About 3,3-dimethylhexane;1-methylpyrrole-2,5-dione

3,3-dimethylhexane;1-methylpyrrole-2,5-dione (PubChem CID 142903150) has the molecular formula C13H23NO2 and a molecular weight of 225.33 g/mol. Its IUPAC name is 3,3-dimethylhexane;1-methylpyrrole-2,5-dione.

Molecular Properties

Compound Name3,3-dimethylhexane;1-methylpyrrole-2,5-dione
PubChem CID142903150
Molecular FormulaC13H23NO2
Molecular Weight225.33 g/mol
Exact Mass225.17
IUPAC Name3,3-dimethylhexane;1-methylpyrrole-2,5-dione
SMILESCCCC(C)(C)CC.CN1C(=O)C=CC1=O
InChIInChI=1S/C8H18.C5H5NO2/c1-5-7-8(3,4)6-2;1-6-4(7)2-3-5(6)8/h5-7H2,1-4H3;2-3H,1H3
InChIKeyXRWPIJBTDZQDAB-UHFFFAOYSA-N
XLogP2.76
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.33
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3,3-dimethylhexane
CID 11233
CID 123373948
CID 123373948
methanamine;1-methylpyrrole-2,5-dione;propan-2-one
CID 91192658
diiodovanadium;1-methylpyrrole-2,5-dione
CID 162217566
1-methylpyrrole-2,5-dione;toluene
CID 159040601
1-(2-methylnonadecan-2-yl)pyrrole-2,5-dione
CID 139640710
1-(5-hydroxy-3,3-dimethylpentyl)pyrrole-2,5-dione
CID 67149618
1-butylpyrrole-2,5-dione;silane
CID 160820729
3,3-dimethylhexane-1,1-diamine
CID 88633791
1-(4,4-dimethylhexyl)pyrrolidin-2-one
CID 138551273
3,3-dimethylhexane;1-heptyl-4-methylbenzene
CID 143180238
CID 101008751
CID 101008751

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethylhexane;1-methylpyrrole-2,5-dione?
The IUPAC name of 3,3-dimethylhexane;1-methylpyrrole-2,5-dione (CID 142903150) is 3,3-dimethylhexane;1-methylpyrrole-2,5-dione.
What is the SMILES notation for 3,3-dimethylhexane;1-methylpyrrole-2,5-dione?
The canonical SMILES for 3,3-dimethylhexane;1-methylpyrrole-2,5-dione is CCCC(C)(C)CC.CN1C(=O)C=CC1=O.
What is the InChIKey of 3,3-dimethylhexane;1-methylpyrrole-2,5-dione?
The InChIKey is XRWPIJBTDZQDAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18.C5H5NO2/c1-5-7-8(3,4)6-2;1-6-4(7)2-3-5(6)8/h5-7H2,1-4H3;2-3H,1H3.
What are the key properties of 3,3-dimethylhexane;1-methylpyrrole-2,5-dione?
3,3-dimethylhexane;1-methylpyrrole-2,5-dione has a molecular weight of 225.33 g/mol, XLogP of 2.76, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethylhexane;1-methylpyrrole-2,5-dione is sourced from PubChem (CID 142903150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).