ethane;3-ethenyl-4-methylhexa-1,3,5-triene

C13H24 — CID 162531355

IUPACethane;3-ethenyl-4-methylhexa-1,3,5-triene
SMILESC=CC(C)=C(C=C)C=C.CC.CC
InChIInChI=1S/C9H12.2C2H6/c1-5-8(4)9(6-2)7-3;2*1-2/h5-7H,1-3H2,4H3;2*1-2H3
InChIKeyQQUUPSUVUPECPT-UHFFFAOYSA-N
MW180.33 g/mol
LogP4.91
Rot. Bonds3

About ethane;3-ethenyl-4-methylhexa-1,3,5-triene

ethane;3-ethenyl-4-methylhexa-1,3,5-triene (PubChem CID 162531355) has the molecular formula C13H24 and a molecular weight of 180.33 g/mol. Its IUPAC name is ethane;3-ethenyl-4-methylhexa-1,3,5-triene.

Molecular Properties

Compound Nameethane;3-ethenyl-4-methylhexa-1,3,5-triene
PubChem CID162531355
Molecular FormulaC13H24
Molecular Weight180.33 g/mol
Exact Mass180.19
IUPAC Nameethane;3-ethenyl-4-methylhexa-1,3,5-triene
SMILESC=CC(C)=C(C=C)C=C.CC.CC
InChIInChI=1S/C9H12.2C2H6/c1-5-8(4)9(6-2)7-3;2*1-2/h5-7H,1-3H2,4H3;2*1-2H3
InChIKeyQQUUPSUVUPECPT-UHFFFAOYSA-N
XLogP4.91
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.33
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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;3-ethenyl-4-methylhexa-1,3,5-triene?
The IUPAC name of ethane;3-ethenyl-4-methylhexa-1,3,5-triene (CID 162531355) is ethane;3-ethenyl-4-methylhexa-1,3,5-triene.
What is the SMILES notation for ethane;3-ethenyl-4-methylhexa-1,3,5-triene?
The canonical SMILES for ethane;3-ethenyl-4-methylhexa-1,3,5-triene is C=CC(C)=C(C=C)C=C.CC.CC.
What is the InChIKey of ethane;3-ethenyl-4-methylhexa-1,3,5-triene?
The InChIKey is QQUUPSUVUPECPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12.2C2H6/c1-5-8(4)9(6-2)7-3;2*1-2/h5-7H,1-3H2,4H3;2*1-2H3.
What are the key properties of ethane;3-ethenyl-4-methylhexa-1,3,5-triene?
ethane;3-ethenyl-4-methylhexa-1,3,5-triene has a molecular weight of 180.33 g/mol, XLogP of 4.91, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-ethenyl-4-methylhexa-1,3,5-triene is sourced from PubChem (CID 162531355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).