ethane;penta-1,3-diene;propane

C12H28 — CID 143367111

IUPACethane;penta-1,3-diene;propane
SMILESC=CC=CC.CC.CC.CCC
InChIInChI=1S/C5H8.C3H8.2C2H6/c1-3-5-4-2;1-3-2;2*1-2/h3-5H,1H2,2H3;3H2,1-2H3;2*1-2H3
InChIKeyXWQDUSMIBNNZBM-UHFFFAOYSA-N
MW172.36 g/mol
LogP5.22
Rot. Bonds1

About ethane;penta-1,3-diene;propane

ethane;penta-1,3-diene;propane (PubChem CID 143367111) has the molecular formula C12H28 and a molecular weight of 172.36 g/mol. Its IUPAC name is ethane;penta-1,3-diene;propane.

Molecular Properties

Compound Nameethane;penta-1,3-diene;propane
PubChem CID143367111
Molecular FormulaC12H28
Molecular Weight172.36 g/mol
Exact Mass172.22
IUPAC Nameethane;penta-1,3-diene;propane
SMILESC=CC=CC.CC.CC.CCC
InChIInChI=1S/C5H8.C3H8.2C2H6/c1-3-5-4-2;1-3-2;2*1-2/h3-5H,1H2,2H3;3H2,1-2H3;2*1-2H3
InChIKeyXWQDUSMIBNNZBM-UHFFFAOYSA-N
XLogP5.22
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500172.36
LogP ≤ 55.22
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

ethane;(3Z)-penta-1,3-diene;propane;prop-1-ene
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(Z)-but-2-ene;ethane;(3Z)-penta-1,3-diene;propane
CID 142056064
methane;(3E)-penta-1,3-diene;propane
CID 143129609
(3E)-penta-1,3-diene
CID 71777643
ethane;3-methylpentane;(3Z)-penta-1,3-diene;propane
CID 142901462
ethane;(3Z)-hexa-1,3,5-triene;propane
CID 142062128
(3E)-penta-1,3-diene;hydrochloride
CID 87892930
(3E)-penta-1,3-diene;titanium(2+)
CID 22149558
penta-1,3-diene;zirconium(2+);dichloride
CID 172770091
(3Z)-hexa-1,3,5-triene;propane;prop-1-ene
CID 142406925
methylsilane;penta-1,3-diene
CID 157171521
acetaldehyde;ethane;ethene;(3Z)-penta-1,3-diene
CID 143978437

Frequently Asked Questions

What is the IUPAC name of ethane;penta-1,3-diene;propane?
The IUPAC name of ethane;penta-1,3-diene;propane (CID 143367111) is ethane;penta-1,3-diene;propane.
What is the SMILES notation for ethane;penta-1,3-diene;propane?
The canonical SMILES for ethane;penta-1,3-diene;propane is C=CC=CC.CC.CC.CCC.
What is the InChIKey of ethane;penta-1,3-diene;propane?
The InChIKey is XWQDUSMIBNNZBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8.C3H8.2C2H6/c1-3-5-4-2;1-3-2;2*1-2/h3-5H,1H2,2H3;3H2,1-2H3;2*1-2H3.
What are the key properties of ethane;penta-1,3-diene;propane?
ethane;penta-1,3-diene;propane has a molecular weight of 172.36 g/mol, XLogP of 5.22, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;penta-1,3-diene;propane is sourced from PubChem (CID 143367111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).