(3E)-4-methoxy-6-methylhepta-1,3,5-triene

C9H14O — CID 88949274

IUPAC(3E)-4-methoxy-6-methylhepta-1,3,5-triene
SMILESC=C/C=C(\C=C(C)C)OC
InChIInChI=1S/C9H14O/c1-5-6-9(10-4)7-8(2)3/h5-7H,1H2,2-4H3/b9-6+
InChIKeyGAUYSBIRVLFFJP-RMKNXTFCSA-N
MW138.21 g/mol
LogP2.67
Rot. Bonds3

About (3E)-4-methoxy-6-methylhepta-1,3,5-triene

(3E)-4-methoxy-6-methylhepta-1,3,5-triene (PubChem CID 88949274) has the molecular formula C9H14O and a molecular weight of 138.21 g/mol. Its IUPAC name is (3E)-4-methoxy-6-methylhepta-1,3,5-triene.

Molecular Properties

Compound Name(3E)-4-methoxy-6-methylhepta-1,3,5-triene
PubChem CID88949274
Molecular FormulaC9H14O
Molecular Weight138.21 g/mol
Exact Mass138.10
IUPAC Name(3E)-4-methoxy-6-methylhepta-1,3,5-triene
SMILESC=C/C=C(\C=C(C)C)OC
InChIInChI=1S/C9H14O/c1-5-6-9(10-4)7-8(2)3/h5-7H,1H2,2-4H3/b9-6+
InChIKeyGAUYSBIRVLFFJP-RMKNXTFCSA-N
XLogP2.67
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.21
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E)-4-methoxy-6-methylhepta-1,3,5-triene?
The IUPAC name of (3E)-4-methoxy-6-methylhepta-1,3,5-triene (CID 88949274) is (3E)-4-methoxy-6-methylhepta-1,3,5-triene.
What is the SMILES notation for (3E)-4-methoxy-6-methylhepta-1,3,5-triene?
The canonical SMILES for (3E)-4-methoxy-6-methylhepta-1,3,5-triene is C=C/C=C(\C=C(C)C)OC.
What is the InChIKey of (3E)-4-methoxy-6-methylhepta-1,3,5-triene?
The InChIKey is GAUYSBIRVLFFJP-RMKNXTFCSA-N. The full InChI is InChI=1S/C9H14O/c1-5-6-9(10-4)7-8(2)3/h5-7H,1H2,2-4H3/b9-6+.
What are the key properties of (3E)-4-methoxy-6-methylhepta-1,3,5-triene?
(3E)-4-methoxy-6-methylhepta-1,3,5-triene has a molecular weight of 138.21 g/mol, XLogP of 2.67, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-4-methoxy-6-methylhepta-1,3,5-triene is sourced from PubChem (CID 88949274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).