2,4-Heptadiene, 2,4-dimethyl-

C9H16 — CID 5370116

IUPAC(4E)-2,4-dimethylhepta-2,4-diene
SMILESCC/C=C(\C)/C=C(C)C
InChIInChI=1S/C9H16/c1-5-6-9(4)7-8(2)3/h6-7H,5H2,1-4H3/b9-6+
InChIKeyFFLHUMMPCUSQSJ-RMKNXTFCSA-N
MW124.22 g/mol
LogP4.00
Rot. Bonds2

About 2,4-Heptadiene, 2,4-dimethyl-

2,4-Heptadiene, 2,4-dimethyl- (PubChem CID 5370116) has the molecular formula C9H16 and a molecular weight of 124.22 g/mol. Its IUPAC name is (4E)-2,4-dimethylhepta-2,4-diene.

Molecular Properties

Compound Name2,4-Heptadiene, 2,4-dimethyl-
PubChem CID5370116
Molecular FormulaC9H16
Molecular Weight124.22 g/mol
Exact Mass124.13
IUPAC Name(4E)-2,4-dimethylhepta-2,4-diene
SMILESCC/C=C(\C)/C=C(C)C
InChIInChI=1S/C9H16/c1-5-6-9(4)7-8(2)3/h6-7H,5H2,1-4H3/b9-6+
InChIKeyFFLHUMMPCUSQSJ-RMKNXTFCSA-N
XLogP4.00
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms9
Complexity123

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.22
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

Myrcene
CID 31253
trans-Alloocimene
CID 5368821
Farnesene
CID 5281516
beta-Ocimene
CID 18756
beta-Farnesene
CID 5281517
beta-Ocimene, (3Z)-
CID 5320250
2,4,4-Trimethyl-2-pentene
CID 7869
beta-OCIMENE, (3E)-
CID 5281553
2,6-Dimethylocta-2,4,6-triene
CID 12658
2,4-Hexadiene, 3-methyl-
CID 5367612
1,3-Pentadiene, 2-methyl-
CID 14238
Geraniolene
CID 81203

Frequently Asked Questions

What is the IUPAC name of 2,4-Heptadiene, 2,4-dimethyl-?
The IUPAC name of 2,4-Heptadiene, 2,4-dimethyl- (CID 5370116) is (4E)-2,4-dimethylhepta-2,4-diene.
What is the SMILES notation for 2,4-Heptadiene, 2,4-dimethyl-?
The canonical SMILES for 2,4-Heptadiene, 2,4-dimethyl- is CC/C=C(\C)/C=C(C)C.
What is the InChIKey of 2,4-Heptadiene, 2,4-dimethyl-?
The InChIKey is FFLHUMMPCUSQSJ-RMKNXTFCSA-N. The full InChI is InChI=1S/C9H16/c1-5-6-9(4)7-8(2)3/h6-7H,5H2,1-4H3/b9-6+.
What are the key properties of 2,4-Heptadiene, 2,4-dimethyl-?
2,4-Heptadiene, 2,4-dimethyl- has a molecular weight of 124.22 g/mol, XLogP of 4.00, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-Heptadiene, 2,4-dimethyl- is sourced from PubChem (CID 5370116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).