5-[3-(4-methoxyhexa-1,3,5-trien-3-yloxy)propyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole

C16H26N2O2 — CID 123512908

IUPAC5-[3-(4-methoxyhexa-1,3,5-trien-3-yloxy)propyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole
SMILESC=CC(OC)=C(C=C)OCCCN1CC2CCNC2C1
InChIInChI=1S/C16H26N2O2/c1-4-15(19-3)16(5-2)20-10-6-9-18-11-13-7-8-17-14(13)12-18/h4-5,13-14,17H,1-2,6-12H2,3H3
InChIKeyHDLOSKWKFLAECM-UHFFFAOYSA-N
MW278.40 g/mol
LogP1.92
Rot. Bonds8

About 5-[3-(4-methoxyhexa-1,3,5-trien-3-yloxy)propyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole

5-[3-(4-methoxyhexa-1,3,5-trien-3-yloxy)propyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole (PubChem CID 123512908) has the molecular formula C16H26N2O2 and a molecular weight of 278.40 g/mol. Its IUPAC name is 5-[3-(4-methoxyhexa-1,3,5-trien-3-yloxy)propyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole.

Molecular Properties

Compound Name5-[3-(4-methoxyhexa-1,3,5-trien-3-yloxy)propyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole
PubChem CID123512908
Molecular FormulaC16H26N2O2
Molecular Weight278.40 g/mol
Exact Mass278.20
IUPAC Name5-[3-(4-methoxyhexa-1,3,5-trien-3-yloxy)propyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole
SMILESC=CC(OC)=C(C=C)OCCCN1CC2CCNC2C1
InChIInChI=1S/C16H26N2O2/c1-4-15(19-3)16(5-2)20-10-6-9-18-11-13-7-8-17-14(13)12-18/h4-5,13-14,17H,1-2,6-12H2,3H3
InChIKeyHDLOSKWKFLAECM-UHFFFAOYSA-N
XLogP1.92
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.40
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(4-methoxyhexa-1,3,5-trien-3-yloxy)propyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole?
The IUPAC name of 5-[3-(4-methoxyhexa-1,3,5-trien-3-yloxy)propyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole (CID 123512908) is 5-[3-(4-methoxyhexa-1,3,5-trien-3-yloxy)propyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole.
What is the SMILES notation for 5-[3-(4-methoxyhexa-1,3,5-trien-3-yloxy)propyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole?
The canonical SMILES for 5-[3-(4-methoxyhexa-1,3,5-trien-3-yloxy)propyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole is C=CC(OC)=C(C=C)OCCCN1CC2CCNC2C1.
What is the InChIKey of 5-[3-(4-methoxyhexa-1,3,5-trien-3-yloxy)propyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole?
The InChIKey is HDLOSKWKFLAECM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O2/c1-4-15(19-3)16(5-2)20-10-6-9-18-11-13-7-8-17-14(13)12-18/h4-5,13-14,17H,1-2,6-12H2,3H3.
What are the key properties of 5-[3-(4-methoxyhexa-1,3,5-trien-3-yloxy)propyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole?
5-[3-(4-methoxyhexa-1,3,5-trien-3-yloxy)propyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole has a molecular weight of 278.40 g/mol, XLogP of 1.92, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(4-methoxyhexa-1,3,5-trien-3-yloxy)propyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole is sourced from PubChem (CID 123512908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).