ethane;(3E)-3-ethenyl-2-methylhexa-1,3,5-triene;2-methylprop-1-ene

C15H26 — CID 142058077

IUPACethane;(3E)-3-ethenyl-2-methylhexa-1,3,5-triene;2-methylprop-1-ene
SMILESC=C(C)C.C=C/C=C(\C=C)C(=C)C.CC
InChIInChI=1S/C9H12.C4H8.C2H6/c1-5-7-9(6-2)8(3)4;1-4(2)3;1-2/h5-7H,1-3H2,4H3;1H2,2-3H3;1-2H3/b9-7+;;
InChIKeyACZOFGSKLLPQMB-OJYIHNBOSA-N
MW206.37 g/mol
LogP5.47
Rot. Bonds3

About ethane;(3E)-3-ethenyl-2-methylhexa-1,3,5-triene;2-methylprop-1-ene

ethane;(3E)-3-ethenyl-2-methylhexa-1,3,5-triene;2-methylprop-1-ene (PubChem CID 142058077) has the molecular formula C15H26 and a molecular weight of 206.37 g/mol. Its IUPAC name is ethane;(3E)-3-ethenyl-2-methylhexa-1,3,5-triene;2-methylprop-1-ene.

Molecular Properties

Compound Nameethane;(3E)-3-ethenyl-2-methylhexa-1,3,5-triene;2-methylprop-1-ene
PubChem CID142058077
Molecular FormulaC15H26
Molecular Weight206.37 g/mol
Exact Mass206.20
IUPAC Nameethane;(3E)-3-ethenyl-2-methylhexa-1,3,5-triene;2-methylprop-1-ene
SMILESC=C(C)C.C=C/C=C(\C=C)C(=C)C.CC
InChIInChI=1S/C9H12.C4H8.C2H6/c1-5-7-9(6-2)8(3)4;1-4(2)3;1-2/h5-7H,1-3H2,4H3;1H2,2-3H3;1-2H3/b9-7+;;
InChIKeyACZOFGSKLLPQMB-OJYIHNBOSA-N
XLogP5.47
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500206.37
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;(3E)-3-ethenyl-2-methylhexa-1,3,5-triene;2-methylprop-1-ene?
The IUPAC name of ethane;(3E)-3-ethenyl-2-methylhexa-1,3,5-triene;2-methylprop-1-ene (CID 142058077) is ethane;(3E)-3-ethenyl-2-methylhexa-1,3,5-triene;2-methylprop-1-ene.
What is the SMILES notation for ethane;(3E)-3-ethenyl-2-methylhexa-1,3,5-triene;2-methylprop-1-ene?
The canonical SMILES for ethane;(3E)-3-ethenyl-2-methylhexa-1,3,5-triene;2-methylprop-1-ene is C=C(C)C.C=C/C=C(\C=C)C(=C)C.CC.
What is the InChIKey of ethane;(3E)-3-ethenyl-2-methylhexa-1,3,5-triene;2-methylprop-1-ene?
The InChIKey is ACZOFGSKLLPQMB-OJYIHNBOSA-N. The full InChI is InChI=1S/C9H12.C4H8.C2H6/c1-5-7-9(6-2)8(3)4;1-4(2)3;1-2/h5-7H,1-3H2,4H3;1H2,2-3H3;1-2H3/b9-7+;;.
What are the key properties of ethane;(3E)-3-ethenyl-2-methylhexa-1,3,5-triene;2-methylprop-1-ene?
ethane;(3E)-3-ethenyl-2-methylhexa-1,3,5-triene;2-methylprop-1-ene has a molecular weight of 206.37 g/mol, XLogP of 5.47, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(3E)-3-ethenyl-2-methylhexa-1,3,5-triene;2-methylprop-1-ene is sourced from PubChem (CID 142058077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).