ethane;1-[(2E,4Z)-2-ethylhexa-2,4-dienyl]-4-methylpyrazole

C14H24N2 — CID 143873080

IUPACethane;1-[(2E,4Z)-2-ethylhexa-2,4-dienyl]-4-methylpyrazole
SMILESC/C=C\C=C(/CC)Cn1cc(C)cn1.CC
InChIInChI=1S/C12H18N2.C2H6/c1-4-6-7-12(5-2)10-14-9-11(3)8-13-14;1-2/h4,6-9H,5,10H2,1-3H3;1-2H3/b6-4-,12-7+;
InChIKeyOXHAJWWCUFBCIX-BJZWOPSMSA-N
MW220.36 g/mol
LogP4.13
Rot. Bonds4

About ethane;1-[(2E,4Z)-2-ethylhexa-2,4-dienyl]-4-methylpyrazole

ethane;1-[(2E,4Z)-2-ethylhexa-2,4-dienyl]-4-methylpyrazole (PubChem CID 143873080) has the molecular formula C14H24N2 and a molecular weight of 220.36 g/mol. Its IUPAC name is ethane;1-[(2E,4Z)-2-ethylhexa-2,4-dienyl]-4-methylpyrazole.

Molecular Properties

Compound Nameethane;1-[(2E,4Z)-2-ethylhexa-2,4-dienyl]-4-methylpyrazole
PubChem CID143873080
Molecular FormulaC14H24N2
Molecular Weight220.36 g/mol
Exact Mass220.19
IUPAC Nameethane;1-[(2E,4Z)-2-ethylhexa-2,4-dienyl]-4-methylpyrazole
SMILESC/C=C\C=C(/CC)Cn1cc(C)cn1.CC
InChIInChI=1S/C12H18N2.C2H6/c1-4-6-7-12(5-2)10-14-9-11(3)8-13-14;1-2/h4,6-9H,5,10H2,1-3H3;1-2H3/b6-4-,12-7+;
InChIKeyOXHAJWWCUFBCIX-BJZWOPSMSA-N
XLogP4.13
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.36
LogP ≤ 54.13
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 ethane;1-[(2E,4Z)-2-ethylhexa-2,4-dienyl]-4-methylpyrazole?
The IUPAC name of ethane;1-[(2E,4Z)-2-ethylhexa-2,4-dienyl]-4-methylpyrazole (CID 143873080) is ethane;1-[(2E,4Z)-2-ethylhexa-2,4-dienyl]-4-methylpyrazole.
What is the SMILES notation for ethane;1-[(2E,4Z)-2-ethylhexa-2,4-dienyl]-4-methylpyrazole?
The canonical SMILES for ethane;1-[(2E,4Z)-2-ethylhexa-2,4-dienyl]-4-methylpyrazole is C/C=C\C=C(/CC)Cn1cc(C)cn1.CC.
What is the InChIKey of ethane;1-[(2E,4Z)-2-ethylhexa-2,4-dienyl]-4-methylpyrazole?
The InChIKey is OXHAJWWCUFBCIX-BJZWOPSMSA-N. The full InChI is InChI=1S/C12H18N2.C2H6/c1-4-6-7-12(5-2)10-14-9-11(3)8-13-14;1-2/h4,6-9H,5,10H2,1-3H3;1-2H3/b6-4-,12-7+;.
What are the key properties of ethane;1-[(2E,4Z)-2-ethylhexa-2,4-dienyl]-4-methylpyrazole?
ethane;1-[(2E,4Z)-2-ethylhexa-2,4-dienyl]-4-methylpyrazole has a molecular weight of 220.36 g/mol, XLogP of 4.13, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-[(2E,4Z)-2-ethylhexa-2,4-dienyl]-4-methylpyrazole is sourced from PubChem (CID 143873080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).