ethane;5-(3-methoxypropyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole

C13H28N2O — CID 144962679

IUPACethane;5-(3-methoxypropyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
SMILESCC.COCCCN1CC2CN(C)CC2C1
InChIInChI=1S/C11H22N2O.C2H6/c1-12-6-10-8-13(4-3-5-14-2)9-11(10)7-12;1-2/h10-11H,3-9H2,1-2H3;1-2H3
InChIKeyGYCQSHYULZUEOF-UHFFFAOYSA-N
MW228.38 g/mol
LogP1.54
Rot. Bonds4

About ethane;5-(3-methoxypropyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole

ethane;5-(3-methoxypropyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole (PubChem CID 144962679) has the molecular formula C13H28N2O and a molecular weight of 228.38 g/mol. Its IUPAC name is ethane;5-(3-methoxypropyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Nameethane;5-(3-methoxypropyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
PubChem CID144962679
Molecular FormulaC13H28N2O
Molecular Weight228.38 g/mol
Exact Mass228.22
IUPAC Nameethane;5-(3-methoxypropyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
SMILESCC.COCCCN1CC2CN(C)CC2C1
InChIInChI=1S/C11H22N2O.C2H6/c1-12-6-10-8-13(4-3-5-14-2)9-11(10)7-12;1-2/h10-11H,3-9H2,1-2H3;1-2H3
InChIKeyGYCQSHYULZUEOF-UHFFFAOYSA-N
XLogP1.54
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.38
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;5-(3-methoxypropyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The IUPAC name of ethane;5-(3-methoxypropyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole (CID 144962679) is ethane;5-(3-methoxypropyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole.
What is the SMILES notation for ethane;5-(3-methoxypropyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The canonical SMILES for ethane;5-(3-methoxypropyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole is CC.COCCCN1CC2CN(C)CC2C1.
What is the InChIKey of ethane;5-(3-methoxypropyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The InChIKey is GYCQSHYULZUEOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O.C2H6/c1-12-6-10-8-13(4-3-5-14-2)9-11(10)7-12;1-2/h10-11H,3-9H2,1-2H3;1-2H3.
What are the key properties of ethane;5-(3-methoxypropyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
ethane;5-(3-methoxypropyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole has a molecular weight of 228.38 g/mol, XLogP of 1.54, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;5-(3-methoxypropyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 144962679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).