4,4-dimethyl-5-octan-2-yl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole

C16H32N2 — CID 66208974

IUPAC4,4-dimethyl-5-octan-2-yl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole
SMILESCCCCCCC(C)N1CC2CNCC2C1(C)C
InChIInChI=1S/C16H32N2/c1-5-6-7-8-9-13(2)18-12-14-10-17-11-15(14)16(18,3)4/h13-15,17H,5-12H2,1-4H3
InChIKeyMUONMTFRBYOTJG-UHFFFAOYSA-N
MW252.45 g/mol
LogP3.28
Rot. Bonds6

About 4,4-dimethyl-5-octan-2-yl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole

4,4-dimethyl-5-octan-2-yl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole (PubChem CID 66208974) has the molecular formula C16H32N2 and a molecular weight of 252.45 g/mol. Its IUPAC name is 4,4-dimethyl-5-octan-2-yl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name4,4-dimethyl-5-octan-2-yl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole
PubChem CID66208974
Molecular FormulaC16H32N2
Molecular Weight252.45 g/mol
Exact Mass252.26
IUPAC Name4,4-dimethyl-5-octan-2-yl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole
SMILESCCCCCCC(C)N1CC2CNCC2C1(C)C
InChIInChI=1S/C16H32N2/c1-5-6-7-8-9-13(2)18-12-14-10-17-11-15(14)16(18,3)4/h13-15,17H,5-12H2,1-4H3
InChIKeyMUONMTFRBYOTJG-UHFFFAOYSA-N
XLogP3.28
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.45
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4,4-dimethyl-5-octan-2-yl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole with MolForge

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Related Compounds

5-heptan-4-yl-4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 66208204
2-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-N-pentylpropanamide
CID 66244408
5-(1-methoxypropan-2-yl)-4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 66241875
5-decyl-4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 66243161
3-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)butanoic acid
CID 66242144
5-octan-2-yl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 66211566
5-butyl-4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 66207819
2-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-N-propylpropanamide
CID 66242143
4-methyl-5-nonan-2-yl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 66213400
5-(1-cyclopentylethyl)-4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 66242501
5-[1-(4-methoxyphenyl)propan-2-yl]-4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 66209551
5-butylsulfonyl-4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 66243357

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-5-octan-2-yl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The IUPAC name of 4,4-dimethyl-5-octan-2-yl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole (CID 66208974) is 4,4-dimethyl-5-octan-2-yl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole.
What is the SMILES notation for 4,4-dimethyl-5-octan-2-yl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The canonical SMILES for 4,4-dimethyl-5-octan-2-yl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole is CCCCCCC(C)N1CC2CNCC2C1(C)C.
What is the InChIKey of 4,4-dimethyl-5-octan-2-yl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The InChIKey is MUONMTFRBYOTJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32N2/c1-5-6-7-8-9-13(2)18-12-14-10-17-11-15(14)16(18,3)4/h13-15,17H,5-12H2,1-4H3.
What are the key properties of 4,4-dimethyl-5-octan-2-yl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
4,4-dimethyl-5-octan-2-yl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole has a molecular weight of 252.45 g/mol, XLogP of 3.28, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-5-octan-2-yl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 66208974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).