ethane;(3Z)-penta-1,3-diene;propane;prop-1-ene

C21H52 — CID 142061994

IUPACethane;(3Z)-penta-1,3-diene;propane;prop-1-ene
SMILESC=C/C=C\C.C=CC.CC.CC.CC.CC.CC.CCC
InChIInChI=1S/C5H8.C3H8.C3H6.5C2H6/c1-3-5-4-2;2*1-3-2;5*1-2/h3-5H,1H2,2H3;3H2,1-2H3;3H,1H2,2H3;5*1-2H3/b5-4-;;;;;;;
InChIKeyODDJDZJQYBDOKI-UUNMPQGUSA-N
MW304.65 g/mol
LogP9.49
Rot. Bonds1

About ethane;(3Z)-penta-1,3-diene;propane;prop-1-ene

ethane;(3Z)-penta-1,3-diene;propane;prop-1-ene (PubChem CID 142061994) has the molecular formula C21H52 and a molecular weight of 304.65 g/mol. Its IUPAC name is ethane;(3Z)-penta-1,3-diene;propane;prop-1-ene.

Molecular Properties

Compound Nameethane;(3Z)-penta-1,3-diene;propane;prop-1-ene
PubChem CID142061994
Molecular FormulaC21H52
Molecular Weight304.65 g/mol
Exact Mass304.41
IUPAC Nameethane;(3Z)-penta-1,3-diene;propane;prop-1-ene
SMILESC=C/C=C\C.C=CC.CC.CC.CC.CC.CC.CCC
InChIInChI=1S/C5H8.C3H8.C3H6.5C2H6/c1-3-5-4-2;2*1-3-2;5*1-2/h3-5H,1H2,2H3;3H2,1-2H3;3H,1H2,2H3;5*1-2H3/b5-4-;;;;;;;
InChIKeyODDJDZJQYBDOKI-UUNMPQGUSA-N
XLogP9.49
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.65
LogP ≤ 59.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

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(3E)-penta-1,3-diene;hydrochloride
CID 87892930
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CID 22149558
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Frequently Asked Questions

What is the IUPAC name of ethane;(3Z)-penta-1,3-diene;propane;prop-1-ene?
The IUPAC name of ethane;(3Z)-penta-1,3-diene;propane;prop-1-ene (CID 142061994) is ethane;(3Z)-penta-1,3-diene;propane;prop-1-ene.
What is the SMILES notation for ethane;(3Z)-penta-1,3-diene;propane;prop-1-ene?
The canonical SMILES for ethane;(3Z)-penta-1,3-diene;propane;prop-1-ene is C=C/C=C\C.C=CC.CC.CC.CC.CC.CC.CCC.
What is the InChIKey of ethane;(3Z)-penta-1,3-diene;propane;prop-1-ene?
The InChIKey is ODDJDZJQYBDOKI-UUNMPQGUSA-N. The full InChI is InChI=1S/C5H8.C3H8.C3H6.5C2H6/c1-3-5-4-2;2*1-3-2;5*1-2/h3-5H,1H2,2H3;3H2,1-2H3;3H,1H2,2H3;5*1-2H3/b5-4-;;;;;;;.
What are the key properties of ethane;(3Z)-penta-1,3-diene;propane;prop-1-ene?
ethane;(3Z)-penta-1,3-diene;propane;prop-1-ene has a molecular weight of 304.65 g/mol, XLogP of 9.49, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(3Z)-penta-1,3-diene;propane;prop-1-ene is sourced from PubChem (CID 142061994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).