ethane;(3Z)-4-methylhexa-1,3-diene;1-methylpyrazole

C15H30N2 — CID 142385944

IUPACethane;(3Z)-4-methylhexa-1,3-diene;1-methylpyrazole
SMILESC=C/C=C(/C)CC.CC.CC.Cn1cccn1
InChIInChI=1S/C7H12.C4H6N2.2C2H6/c1-4-6-7(3)5-2;1-6-4-2-3-5-6;2*1-2/h4,6H,1,5H2,2-3H3;2-4H,1H3;2*1-2H3/b7-6-;;;
InChIKeyMGFKFTYNAHKJAD-YYFHNNNUSA-N
MW238.42 g/mol
LogP5.00
Rot. Bonds2

About ethane;(3Z)-4-methylhexa-1,3-diene;1-methylpyrazole

ethane;(3Z)-4-methylhexa-1,3-diene;1-methylpyrazole (PubChem CID 142385944) has the molecular formula C15H30N2 and a molecular weight of 238.42 g/mol. Its IUPAC name is ethane;(3Z)-4-methylhexa-1,3-diene;1-methylpyrazole.

Molecular Properties

Compound Nameethane;(3Z)-4-methylhexa-1,3-diene;1-methylpyrazole
PubChem CID142385944
Molecular FormulaC15H30N2
Molecular Weight238.42 g/mol
Exact Mass238.24
IUPAC Nameethane;(3Z)-4-methylhexa-1,3-diene;1-methylpyrazole
SMILESC=C/C=C(/C)CC.CC.CC.Cn1cccn1
InChIInChI=1S/C7H12.C4H6N2.2C2H6/c1-4-6-7(3)5-2;1-6-4-2-3-5-6;2*1-2/h4,6H,1,5H2,2-3H3;2-4H,1H3;2*1-2H3/b7-6-;;;
InChIKeyMGFKFTYNAHKJAD-YYFHNNNUSA-N
XLogP5.00
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500238.42
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethane;(3Z)-4-methylhexa-1,3-diene;1-methylpyrazole?
The IUPAC name of ethane;(3Z)-4-methylhexa-1,3-diene;1-methylpyrazole (CID 142385944) is ethane;(3Z)-4-methylhexa-1,3-diene;1-methylpyrazole.
What is the SMILES notation for ethane;(3Z)-4-methylhexa-1,3-diene;1-methylpyrazole?
The canonical SMILES for ethane;(3Z)-4-methylhexa-1,3-diene;1-methylpyrazole is C=C/C=C(/C)CC.CC.CC.Cn1cccn1.
What is the InChIKey of ethane;(3Z)-4-methylhexa-1,3-diene;1-methylpyrazole?
The InChIKey is MGFKFTYNAHKJAD-YYFHNNNUSA-N. The full InChI is InChI=1S/C7H12.C4H6N2.2C2H6/c1-4-6-7(3)5-2;1-6-4-2-3-5-6;2*1-2/h4,6H,1,5H2,2-3H3;2-4H,1H3;2*1-2H3/b7-6-;;;.
What are the key properties of ethane;(3Z)-4-methylhexa-1,3-diene;1-methylpyrazole?
ethane;(3Z)-4-methylhexa-1,3-diene;1-methylpyrazole has a molecular weight of 238.42 g/mol, XLogP of 5.00, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(3Z)-4-methylhexa-1,3-diene;1-methylpyrazole is sourced from PubChem (CID 142385944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).