5,5-dimethylhepta-1,3-diene

C9H16 — CID 565376

IUPAC5,5-dimethylhepta-1,3-diene
SMILESC=CC=CC(C)(C)CC
InChIInChI=1S/C9H16/c1-5-7-8-9(3,4)6-2/h5,7-8H,1,6H2,2-4H3
InChIKeyWJRREHJZVOKKFR-UHFFFAOYSA-N
MW124.23 g/mol
LogP3.16
Rot. Bonds3

About 5,5-dimethylhepta-1,3-diene

5,5-dimethylhepta-1,3-diene (PubChem CID 565376) has the molecular formula C9H16 and a molecular weight of 124.23 g/mol. Its IUPAC name is 5,5-dimethylhepta-1,3-diene.

Molecular Properties

Compound Name5,5-dimethylhepta-1,3-diene
PubChem CID565376
Molecular FormulaC9H16
Molecular Weight124.23 g/mol
Exact Mass124.13
IUPAC Name5,5-dimethylhepta-1,3-diene
SMILESC=CC=CC(C)(C)CC
InChIInChI=1S/C9H16/c1-5-7-8-9(3,4)6-2/h5,7-8H,1,6H2,2-4H3
InChIKeyWJRREHJZVOKKFR-UHFFFAOYSA-N
XLogP3.16
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
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': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,5-dimethylhepta-1,3-diene?
The IUPAC name of 5,5-dimethylhepta-1,3-diene (CID 565376) is 5,5-dimethylhepta-1,3-diene.
What is the SMILES notation for 5,5-dimethylhepta-1,3-diene?
The canonical SMILES for 5,5-dimethylhepta-1,3-diene is C=CC=CC(C)(C)CC.
What is the InChIKey of 5,5-dimethylhepta-1,3-diene?
The InChIKey is WJRREHJZVOKKFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16/c1-5-7-8-9(3,4)6-2/h5,7-8H,1,6H2,2-4H3.
What are the key properties of 5,5-dimethylhepta-1,3-diene?
5,5-dimethylhepta-1,3-diene has a molecular weight of 124.23 g/mol, XLogP of 3.16, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethylhepta-1,3-diene is sourced from PubChem (CID 565376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).