2-methylpropane;penta-1,3-diene;propa-1,2-diene

C12H22 — CID 174874906

IUPAC2-methylpropane;penta-1,3-diene;propa-1,2-diene
SMILESC=C=C.C=CC=CC.CC(C)C
InChIInChI=1S/C5H8.C4H10.C3H4/c1-3-5-4-2;1-4(2)3;1-3-2/h3-5H,1H2,2H3;4H,1-3H3;1-2H2
InChIKeyCQHQOJNLYIOQOM-UHFFFAOYSA-N
MW166.31 g/mol
LogP4.37
Rot. Bonds1

About 2-methylpropane;penta-1,3-diene;propa-1,2-diene

2-methylpropane;penta-1,3-diene;propa-1,2-diene (PubChem CID 174874906) has the molecular formula C12H22 and a molecular weight of 166.31 g/mol. Its IUPAC name is 2-methylpropane;penta-1,3-diene;propa-1,2-diene.

Molecular Properties

Compound Name2-methylpropane;penta-1,3-diene;propa-1,2-diene
PubChem CID174874906
Molecular FormulaC12H22
Molecular Weight166.31 g/mol
Exact Mass166.17
IUPAC Name2-methylpropane;penta-1,3-diene;propa-1,2-diene
SMILESC=C=C.C=CC=CC.CC(C)C
InChIInChI=1S/C5H8.C4H10.C3H4/c1-3-5-4-2;1-4(2)3;1-3-2/h3-5H,1H2,2H3;4H,1-3H3;1-2H2
InChIKeyCQHQOJNLYIOQOM-UHFFFAOYSA-N
XLogP4.37
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.31
LogP ≤ 54.37
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

(3E)-penta-1,3-diene
CID 71777643
(3E)-penta-1,3-diene;hydrochloride
CID 87892930
(3E)-penta-1,3-diene;titanium(2+)
CID 22149558
methylsilane;penta-1,3-diene
CID 157171521
penta-1,3-diene;zirconium(2+);dichloride
CID 172770091
carbanide;penta-1,3-diene;titanium(4+);trifluoride
CID 161466579
methane;(3E)-penta-1,3-diene;propane
CID 143129609
2-methylbut-2-ene;(3E)-penta-1,3-diene
CID 6441481
ethane;penta-1,3-diene;propane
CID 143367111
ethane;3-methylpentane;(3Z)-penta-1,3-diene;propane
CID 142901462
buta-1,3-diene;penta-1,3-diene;prop-2-enenitrile
CID 159248921
heptaoctaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85-tritetracontaene
CID 91440201

Frequently Asked Questions

What is the IUPAC name of 2-methylpropane;penta-1,3-diene;propa-1,2-diene?
The IUPAC name of 2-methylpropane;penta-1,3-diene;propa-1,2-diene (CID 174874906) is 2-methylpropane;penta-1,3-diene;propa-1,2-diene.
What is the SMILES notation for 2-methylpropane;penta-1,3-diene;propa-1,2-diene?
The canonical SMILES for 2-methylpropane;penta-1,3-diene;propa-1,2-diene is C=C=C.C=CC=CC.CC(C)C.
What is the InChIKey of 2-methylpropane;penta-1,3-diene;propa-1,2-diene?
The InChIKey is CQHQOJNLYIOQOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8.C4H10.C3H4/c1-3-5-4-2;1-4(2)3;1-3-2/h3-5H,1H2,2H3;4H,1-3H3;1-2H2.
What are the key properties of 2-methylpropane;penta-1,3-diene;propa-1,2-diene?
2-methylpropane;penta-1,3-diene;propa-1,2-diene has a molecular weight of 166.31 g/mol, XLogP of 4.37, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropane;penta-1,3-diene;propa-1,2-diene is sourced from PubChem (CID 174874906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).