3-methylpenta-1,4-diene

C6H9- — CID 102571839

IUPAC3-methylpenta-1,4-diene
SMILESC=C[C-](C)C=C
InChIInChI=1S/C6H9/c1-4-6(3)5-2/h4-5H,1-2H2,3H3/q-1
InChIKeyFPZJRNJVKZHMKE-UHFFFAOYSA-N
MW81.14 g/mol
LogP1.95
Rot. Bonds2

About 3-methylpenta-1,4-diene

3-methylpenta-1,4-diene (PubChem CID 102571839) has the molecular formula C6H9- and a molecular weight of 81.14 g/mol. Its IUPAC name is 3-methylpenta-1,4-diene.

Molecular Properties

Compound Name3-methylpenta-1,4-diene
PubChem CID102571839
Molecular FormulaC6H9-
Molecular Weight81.14 g/mol
Exact Mass81.07
IUPAC Name3-methylpenta-1,4-diene
SMILESC=C[C-](C)C=C
InChIInChI=1S/C6H9/c1-4-6(3)5-2/h4-5H,1-2H2,3H3/q-1
InChIKeyFPZJRNJVKZHMKE-UHFFFAOYSA-N
XLogP1.95
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50081.14
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 3-methylpenta-1,4-diene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

zinc;3-methylbut-1-ene;bromide
CID 171374529
ethenyl(trimethyl)azanium;formaldehyde
CID 118496575
prop-1-ene
CID 162178440
formaldehyde;tetramethylazanium
CID 57468222
ethene;tetrakis(prop-1-ene)
CID 158667737
λ2-plumbane;prop-1-ene
CID 173103273
propan-2-ol;tantalum
CID 174791466
ethane;tetrakis(prop-1-ene)
CID 90918926
azane;tris(prop-1-ene)
CID 173323353
azane;tris(prop-1-ene)
CID 162019717
ethane;bis(prop-1-ene)
CID 91426438
bis(prop-1-ene);hydrate
CID 21257591

Frequently Asked Questions

What is the IUPAC name of 3-methylpenta-1,4-diene?
The IUPAC name of 3-methylpenta-1,4-diene (CID 102571839) is 3-methylpenta-1,4-diene.
What is the SMILES notation for 3-methylpenta-1,4-diene?
The canonical SMILES for 3-methylpenta-1,4-diene is C=C[C-](C)C=C.
What is the InChIKey of 3-methylpenta-1,4-diene?
The InChIKey is FPZJRNJVKZHMKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9/c1-4-6(3)5-2/h4-5H,1-2H2,3H3/q-1.
What are the key properties of 3-methylpenta-1,4-diene?
3-methylpenta-1,4-diene has a molecular weight of 81.14 g/mol, XLogP of 1.95, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylpenta-1,4-diene is sourced from PubChem (CID 102571839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).