3,4-dimethylpenta-1,3-diene

C7H12 — CID 6713443

IUPAC3,4-dimethylpenta-1,3-diene
SMILESC=CC(C)=C(C)C
InChIInChI=1S/C7H12/c1-5-7(4)6(2)3/h5H,1H2,2-4H3
InChIKeyKFQWHHUZLDASRR-UHFFFAOYSA-N
MW96.17 g/mol
LogP2.53
Rot. Bonds1

About 3,4-dimethylpenta-1,3-diene

3,4-dimethylpenta-1,3-diene (PubChem CID 6713443) has the molecular formula C7H12 and a molecular weight of 96.17 g/mol. Its IUPAC name is 3,4-dimethylpenta-1,3-diene.

Molecular Properties

Compound Name3,4-dimethylpenta-1,3-diene
PubChem CID6713443
Molecular FormulaC7H12
Molecular Weight96.17 g/mol
Exact Mass96.09
IUPAC Name3,4-dimethylpenta-1,3-diene
SMILESC=CC(C)=C(C)C
InChIInChI=1S/C7H12/c1-5-7(4)6(2)3/h5H,1H2,2-4H3
InChIKeyKFQWHHUZLDASRR-UHFFFAOYSA-N
XLogP2.53
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50096.17
LogP ≤ 52.53
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 3,4-dimethylpenta-1,3-diene?
The IUPAC name of 3,4-dimethylpenta-1,3-diene (CID 6713443) is 3,4-dimethylpenta-1,3-diene.
What is the SMILES notation for 3,4-dimethylpenta-1,3-diene?
The canonical SMILES for 3,4-dimethylpenta-1,3-diene is C=CC(C)=C(C)C.
What is the InChIKey of 3,4-dimethylpenta-1,3-diene?
The InChIKey is KFQWHHUZLDASRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12/c1-5-7(4)6(2)3/h5H,1H2,2-4H3.
What are the key properties of 3,4-dimethylpenta-1,3-diene?
3,4-dimethylpenta-1,3-diene has a molecular weight of 96.17 g/mol, XLogP of 2.53, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethylpenta-1,3-diene is sourced from PubChem (CID 6713443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).