(4E)-6,6-dimethylhepta-1,4-diene

C9H16 — CID 5358329

IUPAC(4E)-6,6-dimethylhepta-1,4-diene
SMILESC=CC/C=C/C(C)(C)C
InChIInChI=1S/C9H16/c1-5-6-7-8-9(2,3)4/h5,7-8H,1,6H2,2-4H3/b8-7+
InChIKeyZGJKAUXKGMEHQL-BQYQJAHWSA-N
MW124.23 g/mol
LogP3.16
Rot. Bonds2

About (4E)-6,6-dimethylhepta-1,4-diene

(4E)-6,6-dimethylhepta-1,4-diene (PubChem CID 5358329) has the molecular formula C9H16 and a molecular weight of 124.23 g/mol. Its IUPAC name is (4E)-6,6-dimethylhepta-1,4-diene.

Molecular Properties

Compound Name(4E)-6,6-dimethylhepta-1,4-diene
PubChem CID5358329
Molecular FormulaC9H16
Molecular Weight124.23 g/mol
Exact Mass124.13
IUPAC Name(4E)-6,6-dimethylhepta-1,4-diene
SMILESC=CC/C=C/C(C)(C)C
InChIInChI=1S/C9H16/c1-5-6-7-8-9(2,3)4/h5,7-8H,1,6H2,2-4H3/b8-7+
InChIKeyZGJKAUXKGMEHQL-BQYQJAHWSA-N
XLogP3.16
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.23
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4E)-6,6-dimethylhepta-1,4-diene?
The IUPAC name of (4E)-6,6-dimethylhepta-1,4-diene (CID 5358329) is (4E)-6,6-dimethylhepta-1,4-diene.
What is the SMILES notation for (4E)-6,6-dimethylhepta-1,4-diene?
The canonical SMILES for (4E)-6,6-dimethylhepta-1,4-diene is C=CC/C=C/C(C)(C)C.
What is the InChIKey of (4E)-6,6-dimethylhepta-1,4-diene?
The InChIKey is ZGJKAUXKGMEHQL-BQYQJAHWSA-N. The full InChI is InChI=1S/C9H16/c1-5-6-7-8-9(2,3)4/h5,7-8H,1,6H2,2-4H3/b8-7+.
What are the key properties of (4E)-6,6-dimethylhepta-1,4-diene?
(4E)-6,6-dimethylhepta-1,4-diene has a molecular weight of 124.23 g/mol, XLogP of 3.16, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-6,6-dimethylhepta-1,4-diene is sourced from PubChem (CID 5358329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).