(3E,5Z)-3-butoxy-4,8-dimethylnona-1,3,5-triene

C15H26O — CID 88957224

IUPAC(3E,5Z)-3-butoxy-4,8-dimethylnona-1,3,5-triene
SMILESC=C/C(OCCCC)=C(C)\C=C/CC(C)C
InChIInChI=1S/C15H26O/c1-6-8-12-16-15(7-2)14(5)11-9-10-13(3)4/h7,9,11,13H,2,6,8,10,12H2,1,3-5H3/b11-9-,15-14+
InChIKeyMGHUISXEPLRMSL-DVRQTUGZSA-N
MW222.37 g/mol
LogP4.87
Rot. Bonds8

About (3E,5Z)-3-butoxy-4,8-dimethylnona-1,3,5-triene

(3E,5Z)-3-butoxy-4,8-dimethylnona-1,3,5-triene (PubChem CID 88957224) has the molecular formula C15H26O and a molecular weight of 222.37 g/mol. Its IUPAC name is (3E,5Z)-3-butoxy-4,8-dimethylnona-1,3,5-triene.

Molecular Properties

Compound Name(3E,5Z)-3-butoxy-4,8-dimethylnona-1,3,5-triene
PubChem CID88957224
Molecular FormulaC15H26O
Molecular Weight222.37 g/mol
Exact Mass222.20
IUPAC Name(3E,5Z)-3-butoxy-4,8-dimethylnona-1,3,5-triene
SMILESC=C/C(OCCCC)=C(C)\C=C/CC(C)C
InChIInChI=1S/C15H26O/c1-6-8-12-16-15(7-2)14(5)11-9-10-13(3)4/h7,9,11,13H,2,6,8,10,12H2,1,3-5H3/b11-9-,15-14+
InChIKeyMGHUISXEPLRMSL-DVRQTUGZSA-N
XLogP4.87
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.37
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E,5Z)-3-butoxy-4,8-dimethylnona-1,3,5-triene?
The IUPAC name of (3E,5Z)-3-butoxy-4,8-dimethylnona-1,3,5-triene (CID 88957224) is (3E,5Z)-3-butoxy-4,8-dimethylnona-1,3,5-triene.
What is the SMILES notation for (3E,5Z)-3-butoxy-4,8-dimethylnona-1,3,5-triene?
The canonical SMILES for (3E,5Z)-3-butoxy-4,8-dimethylnona-1,3,5-triene is C=C/C(OCCCC)=C(C)\C=C/CC(C)C.
What is the InChIKey of (3E,5Z)-3-butoxy-4,8-dimethylnona-1,3,5-triene?
The InChIKey is MGHUISXEPLRMSL-DVRQTUGZSA-N. The full InChI is InChI=1S/C15H26O/c1-6-8-12-16-15(7-2)14(5)11-9-10-13(3)4/h7,9,11,13H,2,6,8,10,12H2,1,3-5H3/b11-9-,15-14+.
What are the key properties of (3E,5Z)-3-butoxy-4,8-dimethylnona-1,3,5-triene?
(3E,5Z)-3-butoxy-4,8-dimethylnona-1,3,5-triene has a molecular weight of 222.37 g/mol, XLogP of 4.87, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5Z)-3-butoxy-4,8-dimethylnona-1,3,5-triene is sourced from PubChem (CID 88957224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).