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

C18H42 — CID 142901462

IUPACethane;3-methylpentane;(3Z)-penta-1,3-diene;propane
SMILESC=C/C=C\C.CC.CC.CCC.CCC(C)CC
InChIInChI=1S/C6H14.C5H8.C3H8.2C2H6/c1-4-6(3)5-2;1-3-5-4-2;1-3-2;2*1-2/h6H,4-5H2,1-3H3;3-5H,1H2,2H3;3H2,1-2H3;2*1-2H3/b;5-4-;;;
InChIKeyQPNAEXOWJFONLI-HUIVKAEKSA-N
MW258.53 g/mol
LogP7.66
Rot. Bonds3

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

ethane;3-methylpentane;(3Z)-penta-1,3-diene;propane (PubChem CID 142901462) has the molecular formula C18H42 and a molecular weight of 258.53 g/mol. Its IUPAC name is ethane;3-methylpentane;(3Z)-penta-1,3-diene;propane.

Molecular Properties

Compound Nameethane;3-methylpentane;(3Z)-penta-1,3-diene;propane
PubChem CID142901462
Molecular FormulaC18H42
Molecular Weight258.53 g/mol
Exact Mass258.33
IUPAC Nameethane;3-methylpentane;(3Z)-penta-1,3-diene;propane
SMILESC=C/C=C\C.CC.CC.CCC.CCC(C)CC
InChIInChI=1S/C6H14.C5H8.C3H8.2C2H6/c1-4-6(3)5-2;1-3-5-4-2;1-3-2;2*1-2/h6H,4-5H2,1-3H3;3-5H,1H2,2H3;3H2,1-2H3;2*1-2H3/b;5-4-;;;
InChIKeyQPNAEXOWJFONLI-HUIVKAEKSA-N
XLogP7.66
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500258.53
LogP ≤ 57.66
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;penta-1,3-diene;propane
CID 143367111
ethane;(3Z)-penta-1,3-diene;propane;prop-1-ene
CID 142061994
(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;ethene;methane;3-methylpentane;propane
CID 144518187
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
3-methylpentane;propane
CID 123266773
ethane;3-methylpentane
CID 91147782
2-methylpropane;penta-1,3-diene;propa-1,2-diene
CID 174874906

Frequently Asked Questions

What is the IUPAC name of ethane;3-methylpentane;(3Z)-penta-1,3-diene;propane?
The IUPAC name of ethane;3-methylpentane;(3Z)-penta-1,3-diene;propane (CID 142901462) is ethane;3-methylpentane;(3Z)-penta-1,3-diene;propane.
What is the SMILES notation for ethane;3-methylpentane;(3Z)-penta-1,3-diene;propane?
The canonical SMILES for ethane;3-methylpentane;(3Z)-penta-1,3-diene;propane is C=C/C=C\C.CC.CC.CCC.CCC(C)CC.
What is the InChIKey of ethane;3-methylpentane;(3Z)-penta-1,3-diene;propane?
The InChIKey is QPNAEXOWJFONLI-HUIVKAEKSA-N. The full InChI is InChI=1S/C6H14.C5H8.C3H8.2C2H6/c1-4-6(3)5-2;1-3-5-4-2;1-3-2;2*1-2/h6H,4-5H2,1-3H3;3-5H,1H2,2H3;3H2,1-2H3;2*1-2H3/b;5-4-;;;.
What are the key properties of ethane;3-methylpentane;(3Z)-penta-1,3-diene;propane?
ethane;3-methylpentane;(3Z)-penta-1,3-diene;propane has a molecular weight of 258.53 g/mol, XLogP of 7.66, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-methylpentane;(3Z)-penta-1,3-diene;propane is sourced from PubChem (CID 142901462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).