2,5-dimethylhepta-2,4-diene

C9H16 — CID 54097255

IUPAC2,5-dimethylhepta-2,4-diene
SMILESCCC(C)=CC=C(C)C
InChIInChI=1S/C9H16/c1-5-9(4)7-6-8(2)3/h6-7H,5H2,1-4H3
InChIKeyMXZKRWKJCMNLRW-UHFFFAOYSA-N
MW124.23 g/mol
LogP3.31
Rot. Bonds2

About 2,5-dimethylhepta-2,4-diene

2,5-dimethylhepta-2,4-diene (PubChem CID 54097255) has the molecular formula C9H16 and a molecular weight of 124.23 g/mol. Its IUPAC name is 2,5-dimethylhepta-2,4-diene.

Molecular Properties

Compound Name2,5-dimethylhepta-2,4-diene
PubChem CID54097255
Molecular FormulaC9H16
Molecular Weight124.23 g/mol
Exact Mass124.13
IUPAC Name2,5-dimethylhepta-2,4-diene
SMILESCCC(C)=CC=C(C)C
InChIInChI=1S/C9H16/c1-5-9(4)7-6-8(2)3/h6-7H,5H2,1-4H3
InChIKeyMXZKRWKJCMNLRW-UHFFFAOYSA-N
XLogP3.31
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 ≤ 53.31
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

1-bromo-3,6-dimethylocta-3,5-dien-2-one
CID 91077374
(2Z,4E)-N,5-dimethylhepta-2,4-dien-2-amine
CID 118534630
5-methyl-2-methylsulfanylhepta-2,4-diene
CID 123877694
1-bromo-2,5-dimethylhexa-2,4-diene
CID 54073792
(4E,6E)-2,7-dimethyl-4-methylsulfanylnona-2,4,6-triene
CID 88885973
(4E,6Z)-2,2,4,7-tetramethylnona-4,6-dienoic acid
CID 143769852
7-methylnona-4,6-dien-3-one
CID 90846612
(Z)-3-methylpent-2-ene;(E)-3-methylpent-2-ene
CID 44630372
(3E,5Z)-N,6-dimethylocta-1,3,5-trien-3-amine
CID 155329914
(2E,4Z)-5-methyl-2-(trifluoromethoxy)hepta-2,4-diene
CID 154026455
2-[(2E,4Z)-5-methylhepta-2,4-dien-2-yl]sulfanylethanol
CID 143477948
(2E,4E)-2-ethenyl-5-methylhepta-2,4-dien-1-amine
CID 166720058

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethylhepta-2,4-diene?
The IUPAC name of 2,5-dimethylhepta-2,4-diene (CID 54097255) is 2,5-dimethylhepta-2,4-diene.
What is the SMILES notation for 2,5-dimethylhepta-2,4-diene?
The canonical SMILES for 2,5-dimethylhepta-2,4-diene is CCC(C)=CC=C(C)C.
What is the InChIKey of 2,5-dimethylhepta-2,4-diene?
The InChIKey is MXZKRWKJCMNLRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16/c1-5-9(4)7-6-8(2)3/h6-7H,5H2,1-4H3.
What are the key properties of 2,5-dimethylhepta-2,4-diene?
2,5-dimethylhepta-2,4-diene has a molecular weight of 124.23 g/mol, XLogP of 3.31, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethylhepta-2,4-diene is sourced from PubChem (CID 54097255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).