but-1-ene;ethane;(3Z)-hexa-1,3,5-triene

C12H22 — CID 144520758

IUPACbut-1-ene;ethane;(3Z)-hexa-1,3,5-triene
SMILESC=C/C=C\C=C.C=CCC.CC
InChIInChI=1S/C6H8.C4H8.C2H6/c1-3-5-6-4-2;1-3-4-2;1-2/h3-6H,1-2H2;3H,1,4H2,2H3;1-2H3/b6-5-;;
InChIKeySZUHBSZLHANYBU-XNOMRPDFSA-N
MW166.31 g/mol
LogP4.52
Rot. Bonds3

About but-1-ene;ethane;(3Z)-hexa-1,3,5-triene

but-1-ene;ethane;(3Z)-hexa-1,3,5-triene (PubChem CID 144520758) has the molecular formula C12H22 and a molecular weight of 166.31 g/mol. Its IUPAC name is but-1-ene;ethane;(3Z)-hexa-1,3,5-triene.

Molecular Properties

Compound Namebut-1-ene;ethane;(3Z)-hexa-1,3,5-triene
PubChem CID144520758
Molecular FormulaC12H22
Molecular Weight166.31 g/mol
Exact Mass166.17
IUPAC Namebut-1-ene;ethane;(3Z)-hexa-1,3,5-triene
SMILESC=C/C=C\C=C.C=CCC.CC
InChIInChI=1S/C6H8.C4H8.C2H6/c1-3-5-6-4-2;1-3-4-2;1-2/h3-6H,1-2H2;3H,1,4H2,2H3;1-2H3/b6-5-;;
InChIKeySZUHBSZLHANYBU-XNOMRPDFSA-N
XLogP4.52
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.31
LogP ≤ 54.52
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

ethane;(3Z)-hexa-1,3,5-triene;propane
CID 142062128
but-1-ene;ethane;ethene;propane
CID 144521241
but-1-ene;ethene
CID 19017343
ethane;ethene;(3E)-hexa-1,3,5-triene
CID 91058254
but-1-ene;dihydrofluoride
CID 175726295
(3Z)-hexa-1,3,5-triene;propane;prop-1-ene
CID 142406925
buta-1,3-diene;but-1-ene;prop-1-ene
CID 161064943
deca-1,3,5,7-tetraene
CID 54238998
icosa-1,3,5,7,9,11,13,15,17-nonaene
CID 91364807
(3E,5E,7E,9E,11E,13E,15E,17E,19E,21E,23E,25E)-octacosa-1,3,5,7,9,11,13,15,17,19,21,23,25-tridecaene
CID 173025188
docosa-1,3,5,7,9,11,13,15,17,19-decaene
CID 91543808
but-1-ene;methanethiol
CID 174505705

Frequently Asked Questions

What is the IUPAC name of but-1-ene;ethane;(3Z)-hexa-1,3,5-triene?
The IUPAC name of but-1-ene;ethane;(3Z)-hexa-1,3,5-triene (CID 144520758) is but-1-ene;ethane;(3Z)-hexa-1,3,5-triene.
What is the SMILES notation for but-1-ene;ethane;(3Z)-hexa-1,3,5-triene?
The canonical SMILES for but-1-ene;ethane;(3Z)-hexa-1,3,5-triene is C=C/C=C\C=C.C=CCC.CC.
What is the InChIKey of but-1-ene;ethane;(3Z)-hexa-1,3,5-triene?
The InChIKey is SZUHBSZLHANYBU-XNOMRPDFSA-N. The full InChI is InChI=1S/C6H8.C4H8.C2H6/c1-3-5-6-4-2;1-3-4-2;1-2/h3-6H,1-2H2;3H,1,4H2,2H3;1-2H3/b6-5-;;.
What are the key properties of but-1-ene;ethane;(3Z)-hexa-1,3,5-triene?
but-1-ene;ethane;(3Z)-hexa-1,3,5-triene has a molecular weight of 166.31 g/mol, XLogP of 4.52, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for but-1-ene;ethane;(3Z)-hexa-1,3,5-triene is sourced from PubChem (CID 144520758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).