(3Z)-3,6-dimethylhepta-1,3,5-triene;ethane;2-methylprop-1-ene

C15H28 — CID 145084506

IUPAC(3Z)-3,6-dimethylhepta-1,3,5-triene;ethane;2-methylprop-1-ene
SMILESC=C(C)C.C=C/C(C)=C\C=C(C)C.CC
InChIInChI=1S/C9H14.C4H8.C2H6/c1-5-9(4)7-6-8(2)3;1-4(2)3;1-2/h5-7H,1H2,2-4H3;1H2,2-3H3;1-2H3/b9-7-;;
InChIKeyGRXUYUSHWYVMEB-COUYFGMESA-N
MW208.39 g/mol
LogP5.69
Rot. Bonds2

About (3Z)-3,6-dimethylhepta-1,3,5-triene;ethane;2-methylprop-1-ene

(3Z)-3,6-dimethylhepta-1,3,5-triene;ethane;2-methylprop-1-ene (PubChem CID 145084506) has the molecular formula C15H28 and a molecular weight of 208.39 g/mol. Its IUPAC name is (3Z)-3,6-dimethylhepta-1,3,5-triene;ethane;2-methylprop-1-ene.

Molecular Properties

Compound Name(3Z)-3,6-dimethylhepta-1,3,5-triene;ethane;2-methylprop-1-ene
PubChem CID145084506
Molecular FormulaC15H28
Molecular Weight208.39 g/mol
Exact Mass208.22
IUPAC Name(3Z)-3,6-dimethylhepta-1,3,5-triene;ethane;2-methylprop-1-ene
SMILESC=C(C)C.C=C/C(C)=C\C=C(C)C.CC
InChIInChI=1S/C9H14.C4H8.C2H6/c1-5-9(4)7-6-8(2)3;1-4(2)3;1-2/h5-7H,1H2,2-4H3;1H2,2-3H3;1-2H3/b9-7-;;
InChIKeyGRXUYUSHWYVMEB-COUYFGMESA-N
XLogP5.69
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500208.39
LogP ≤ 55.69
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 (3Z)-3,6-dimethylhepta-1,3,5-triene;ethane;2-methylprop-1-ene?
The IUPAC name of (3Z)-3,6-dimethylhepta-1,3,5-triene;ethane;2-methylprop-1-ene (CID 145084506) is (3Z)-3,6-dimethylhepta-1,3,5-triene;ethane;2-methylprop-1-ene.
What is the SMILES notation for (3Z)-3,6-dimethylhepta-1,3,5-triene;ethane;2-methylprop-1-ene?
The canonical SMILES for (3Z)-3,6-dimethylhepta-1,3,5-triene;ethane;2-methylprop-1-ene is C=C(C)C.C=C/C(C)=C\C=C(C)C.CC.
What is the InChIKey of (3Z)-3,6-dimethylhepta-1,3,5-triene;ethane;2-methylprop-1-ene?
The InChIKey is GRXUYUSHWYVMEB-COUYFGMESA-N. The full InChI is InChI=1S/C9H14.C4H8.C2H6/c1-5-9(4)7-6-8(2)3;1-4(2)3;1-2/h5-7H,1H2,2-4H3;1H2,2-3H3;1-2H3/b9-7-;;.
What are the key properties of (3Z)-3,6-dimethylhepta-1,3,5-triene;ethane;2-methylprop-1-ene?
(3Z)-3,6-dimethylhepta-1,3,5-triene;ethane;2-methylprop-1-ene has a molecular weight of 208.39 g/mol, XLogP of 5.69, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3,6-dimethylhepta-1,3,5-triene;ethane;2-methylprop-1-ene is sourced from PubChem (CID 145084506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).