(4aE)-1-[(3E)-penta-1,3-dien-3-yl]-6,7,8,9,10,10a-hexahydrocycloocta[d]pyridazine

C15H20N2 — CID 129162549

IUPAC(4aE)-1-[(3E)-penta-1,3-dien-3-yl]-6,7,8,9,10,10a-hexahydrocycloocta[d]pyridazine
SMILESC=C/C(=C\C)C1=NN=C/C2=C/CCCCCC12
InChIInChI=1S/C15H20N2/c1-3-12(4-2)15-14-10-8-6-5-7-9-13(14)11-16-17-15/h3-4,9,11,14H,1,5-8,10H2,2H3/b12-4+,13-9-
InChIKeyVFBGNZLECGMNGC-CQANSVCRSA-N
MW228.34 g/mol
LogP4.07
Rot. Bonds2

About (4aE)-1-[(3E)-penta-1,3-dien-3-yl]-6,7,8,9,10,10a-hexahydrocycloocta[d]pyridazine

(4aE)-1-[(3E)-penta-1,3-dien-3-yl]-6,7,8,9,10,10a-hexahydrocycloocta[d]pyridazine (PubChem CID 129162549) has the molecular formula C15H20N2 and a molecular weight of 228.34 g/mol. Its IUPAC name is (4aE)-1-[(3E)-penta-1,3-dien-3-yl]-6,7,8,9,10,10a-hexahydrocycloocta[d]pyridazine.

Molecular Properties

Compound Name(4aE)-1-[(3E)-penta-1,3-dien-3-yl]-6,7,8,9,10,10a-hexahydrocycloocta[d]pyridazine
PubChem CID129162549
Molecular FormulaC15H20N2
Molecular Weight228.34 g/mol
Exact Mass228.16
IUPAC Name(4aE)-1-[(3E)-penta-1,3-dien-3-yl]-6,7,8,9,10,10a-hexahydrocycloocta[d]pyridazine
SMILESC=C/C(=C\C)C1=NN=C/C2=C/CCCCCC12
InChIInChI=1S/C15H20N2/c1-3-12(4-2)15-14-10-8-6-5-7-9-13(14)11-16-17-15/h3-4,9,11,14H,1,5-8,10H2,2H3/b12-4+,13-9-
InChIKeyVFBGNZLECGMNGC-CQANSVCRSA-N
XLogP4.07
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.34
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4aE)-1-[(3E)-penta-1,3-dien-3-yl]-6,7,8,9,10,10a-hexahydrocycloocta[d]pyridazine?
The IUPAC name of (4aE)-1-[(3E)-penta-1,3-dien-3-yl]-6,7,8,9,10,10a-hexahydrocycloocta[d]pyridazine (CID 129162549) is (4aE)-1-[(3E)-penta-1,3-dien-3-yl]-6,7,8,9,10,10a-hexahydrocycloocta[d]pyridazine.
What is the SMILES notation for (4aE)-1-[(3E)-penta-1,3-dien-3-yl]-6,7,8,9,10,10a-hexahydrocycloocta[d]pyridazine?
The canonical SMILES for (4aE)-1-[(3E)-penta-1,3-dien-3-yl]-6,7,8,9,10,10a-hexahydrocycloocta[d]pyridazine is C=C/C(=C\C)C1=NN=C/C2=C/CCCCCC12.
What is the InChIKey of (4aE)-1-[(3E)-penta-1,3-dien-3-yl]-6,7,8,9,10,10a-hexahydrocycloocta[d]pyridazine?
The InChIKey is VFBGNZLECGMNGC-CQANSVCRSA-N. The full InChI is InChI=1S/C15H20N2/c1-3-12(4-2)15-14-10-8-6-5-7-9-13(14)11-16-17-15/h3-4,9,11,14H,1,5-8,10H2,2H3/b12-4+,13-9-.
What are the key properties of (4aE)-1-[(3E)-penta-1,3-dien-3-yl]-6,7,8,9,10,10a-hexahydrocycloocta[d]pyridazine?
(4aE)-1-[(3E)-penta-1,3-dien-3-yl]-6,7,8,9,10,10a-hexahydrocycloocta[d]pyridazine has a molecular weight of 228.34 g/mol, XLogP of 4.07, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aE)-1-[(3E)-penta-1,3-dien-3-yl]-6,7,8,9,10,10a-hexahydrocycloocta[d]pyridazine is sourced from PubChem (CID 129162549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).