(1E,3E)-1-methoxy-4,8-dimethylnona-1,3,7-triene

C12H20O — CID 13215975

IUPAC(1E,3E)-1-methoxy-4,8-dimethylnona-1,3,7-triene
SMILESCO/C=C/C=C(\C)CCC=C(C)C
InChIInChI=1S/C12H20O/c1-11(2)7-5-8-12(3)9-6-10-13-4/h6-7,9-10H,5,8H2,1-4H3/b10-6+,12-9+
InChIKeyDIBMNQKTTWIIFH-KOOBJXAQSA-N
MW180.29 g/mol
LogP3.84
Rot. Bonds5

About (1E,3E)-1-methoxy-4,8-dimethylnona-1,3,7-triene

(1E,3E)-1-methoxy-4,8-dimethylnona-1,3,7-triene (PubChem CID 13215975) has the molecular formula C12H20O and a molecular weight of 180.29 g/mol. Its IUPAC name is (1E,3E)-1-methoxy-4,8-dimethylnona-1,3,7-triene.

Molecular Properties

Compound Name(1E,3E)-1-methoxy-4,8-dimethylnona-1,3,7-triene
PubChem CID13215975
Molecular FormulaC12H20O
Molecular Weight180.29 g/mol
Exact Mass180.15
IUPAC Name(1E,3E)-1-methoxy-4,8-dimethylnona-1,3,7-triene
SMILESCO/C=C/C=C(\C)CCC=C(C)C
InChIInChI=1S/C12H20O/c1-11(2)7-5-8-12(3)9-6-10-13-4/h6-7,9-10H,5,8H2,1-4H3/b10-6+,12-9+
InChIKeyDIBMNQKTTWIIFH-KOOBJXAQSA-N
XLogP3.84
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.29
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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 (1E,3E)-1-methoxy-4,8-dimethylnona-1,3,7-triene?
The IUPAC name of (1E,3E)-1-methoxy-4,8-dimethylnona-1,3,7-triene (CID 13215975) is (1E,3E)-1-methoxy-4,8-dimethylnona-1,3,7-triene.
What is the SMILES notation for (1E,3E)-1-methoxy-4,8-dimethylnona-1,3,7-triene?
The canonical SMILES for (1E,3E)-1-methoxy-4,8-dimethylnona-1,3,7-triene is CO/C=C/C=C(\C)CCC=C(C)C.
What is the InChIKey of (1E,3E)-1-methoxy-4,8-dimethylnona-1,3,7-triene?
The InChIKey is DIBMNQKTTWIIFH-KOOBJXAQSA-N. The full InChI is InChI=1S/C12H20O/c1-11(2)7-5-8-12(3)9-6-10-13-4/h6-7,9-10H,5,8H2,1-4H3/b10-6+,12-9+.
What are the key properties of (1E,3E)-1-methoxy-4,8-dimethylnona-1,3,7-triene?
(1E,3E)-1-methoxy-4,8-dimethylnona-1,3,7-triene has a molecular weight of 180.29 g/mol, XLogP of 3.84, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3E)-1-methoxy-4,8-dimethylnona-1,3,7-triene is sourced from PubChem (CID 13215975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).