ethane;3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-2-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-3,4-dihydropyrazole

C20H30N2 — CID 144847856

IUPACethane;3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-2-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-3,4-dihydropyrazole
SMILESC=C/C=C(\C=C/C)C1CC=NN1C(/C=C\C)=C/C=C\C.CC
InChIInChI=1S/C18H24N2.C2H6/c1-5-9-13-17(12-8-4)20-18(14-15-19-20)16(10-6-2)11-7-3;1-2/h5-13,15,18H,2,14H2,1,3-4H3;1-2H3/b9-5-,11-7-,12-8-,16-10+,17-13+;
InChIKeyUDXXKZIRSKUNPV-ODDQSVOZSA-N
MW298.47 g/mol
LogP5.80
Rot. Bonds6

About ethane;3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-2-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-3,4-dihydropyrazole

ethane;3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-2-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-3,4-dihydropyrazole (PubChem CID 144847856) has the molecular formula C20H30N2 and a molecular weight of 298.47 g/mol. Its IUPAC name is ethane;3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-2-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-3,4-dihydropyrazole.

Molecular Properties

Compound Nameethane;3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-2-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-3,4-dihydropyrazole
PubChem CID144847856
Molecular FormulaC20H30N2
Molecular Weight298.47 g/mol
Exact Mass298.24
IUPAC Nameethane;3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-2-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-3,4-dihydropyrazole
SMILESC=C/C=C(\C=C/C)C1CC=NN1C(/C=C\C)=C/C=C\C.CC
InChIInChI=1S/C18H24N2.C2H6/c1-5-9-13-17(12-8-4)20-18(14-15-19-20)16(10-6-2)11-7-3;1-2/h5-13,15,18H,2,14H2,1,3-4H3;1-2H3/b9-5-,11-7-,12-8-,16-10+,17-13+;
InChIKeyUDXXKZIRSKUNPV-ODDQSVOZSA-N
XLogP5.80
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.47
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze ethane;3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-2-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-3,4-dihydropyrazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethane;3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-2-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-3,4-dihydropyrazole?
The IUPAC name of ethane;3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-2-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-3,4-dihydropyrazole (CID 144847856) is ethane;3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-2-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-3,4-dihydropyrazole.
What is the SMILES notation for ethane;3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-2-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-3,4-dihydropyrazole?
The canonical SMILES for ethane;3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-2-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-3,4-dihydropyrazole is C=C/C=C(\C=C/C)C1CC=NN1C(/C=C\C)=C/C=C\C.CC.
What is the InChIKey of ethane;3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-2-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-3,4-dihydropyrazole?
The InChIKey is UDXXKZIRSKUNPV-ODDQSVOZSA-N. The full InChI is InChI=1S/C18H24N2.C2H6/c1-5-9-13-17(12-8-4)20-18(14-15-19-20)16(10-6-2)11-7-3;1-2/h5-13,15,18H,2,14H2,1,3-4H3;1-2H3/b9-5-,11-7-,12-8-,16-10+,17-13+;.
What are the key properties of ethane;3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-2-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-3,4-dihydropyrazole?
ethane;3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-2-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-3,4-dihydropyrazole has a molecular weight of 298.47 g/mol, XLogP of 5.80, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-2-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-3,4-dihydropyrazole is sourced from PubChem (CID 144847856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).