(2Z,4E,6Z)-4,5-bis(ethenyl)octa-2,4,6-triene;ethane;propan-2-one

C17H28O — CID 144596817

IUPAC(2Z,4E,6Z)-4,5-bis(ethenyl)octa-2,4,6-triene;ethane;propan-2-one
SMILESC=CC(/C=C\C)=C(C=C)\C=C/C.CC.CC(C)=O
InChIInChI=1S/C12H16.C3H6O.C2H6/c1-5-9-11(7-3)12(8-4)10-6-2;1-3(2)4;1-2/h5-10H,3-4H2,1-2H3;1-2H3;1-2H3/b9-5-,10-6-,12-11+;;
InChIKeyVGGTXLBDUVUXMF-AVOHQKKXSA-N
MW248.41 g/mol
LogP5.43
Rot. Bonds4

About (2Z,4E,6Z)-4,5-bis(ethenyl)octa-2,4,6-triene;ethane;propan-2-one

(2Z,4E,6Z)-4,5-bis(ethenyl)octa-2,4,6-triene;ethane;propan-2-one (PubChem CID 144596817) has the molecular formula C17H28O and a molecular weight of 248.41 g/mol. Its IUPAC name is (2Z,4E,6Z)-4,5-bis(ethenyl)octa-2,4,6-triene;ethane;propan-2-one.

Molecular Properties

Compound Name(2Z,4E,6Z)-4,5-bis(ethenyl)octa-2,4,6-triene;ethane;propan-2-one
PubChem CID144596817
Molecular FormulaC17H28O
Molecular Weight248.41 g/mol
Exact Mass248.21
IUPAC Name(2Z,4E,6Z)-4,5-bis(ethenyl)octa-2,4,6-triene;ethane;propan-2-one
SMILESC=CC(/C=C\C)=C(C=C)\C=C/C.CC.CC(C)=O
InChIInChI=1S/C12H16.C3H6O.C2H6/c1-5-9-11(7-3)12(8-4)10-6-2;1-3(2)4;1-2/h5-10H,3-4H2,1-2H3;1-2H3;1-2H3/b9-5-,10-6-,12-11+;;
InChIKeyVGGTXLBDUVUXMF-AVOHQKKXSA-N
XLogP5.43
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500248.41
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (2Z,4E,6Z)-4,5-bis(ethenyl)octa-2,4,6-triene;ethane;propan-2-one with MolForge

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Related Compounds

(5E)-3,4-bis(ethenyl)hepta-1,3,5-triene
CID 142110830
(5Z)-3-methyl-4-[(Z)-prop-1-enyl]hepta-1,3,5-triene
CID 143367842
azane;bis(propan-2-one);bis(prop-1-ene);dihydrate
CID 157292140
ethane;(2Z,4Z)-3-methylhexa-2,4-diene;prop-1-ene
CID 142046723
ethane;(3Z,5Z)-4-ethenyl-3-ethylhepta-1,3,5-triene
CID 143972745
ethane;(3E,5Z)-4-ethenyl-3-ethylhepta-1,3,5-triene
CID 145032190
(2Z,4E,6Z)-5-ethenylocta-2,4,6-trien-4-amine
CID 170027215
benzene;propan-2-one;prop-1-ene
CID 90994194
propane;propan-2-one;prop-1-ene
CID 160807834
(5Z)-3,4-dimethylidenehepta-1,5-diene;ethane
CID 143166172
(5Z)-3,4-dimethylidenehepta-1,5-diene;ethane
CID 145140668
ethane;methane;(3E,5Z)-3-methyl-4-[(Z)-prop-1-enyl]octa-1,3,5,7-tetraene
CID 143006430

Frequently Asked Questions

What is the IUPAC name of (2Z,4E,6Z)-4,5-bis(ethenyl)octa-2,4,6-triene;ethane;propan-2-one?
The IUPAC name of (2Z,4E,6Z)-4,5-bis(ethenyl)octa-2,4,6-triene;ethane;propan-2-one (CID 144596817) is (2Z,4E,6Z)-4,5-bis(ethenyl)octa-2,4,6-triene;ethane;propan-2-one.
What is the SMILES notation for (2Z,4E,6Z)-4,5-bis(ethenyl)octa-2,4,6-triene;ethane;propan-2-one?
The canonical SMILES for (2Z,4E,6Z)-4,5-bis(ethenyl)octa-2,4,6-triene;ethane;propan-2-one is C=CC(/C=C\C)=C(C=C)\C=C/C.CC.CC(C)=O.
What is the InChIKey of (2Z,4E,6Z)-4,5-bis(ethenyl)octa-2,4,6-triene;ethane;propan-2-one?
The InChIKey is VGGTXLBDUVUXMF-AVOHQKKXSA-N. The full InChI is InChI=1S/C12H16.C3H6O.C2H6/c1-5-9-11(7-3)12(8-4)10-6-2;1-3(2)4;1-2/h5-10H,3-4H2,1-2H3;1-2H3;1-2H3/b9-5-,10-6-,12-11+;;.
What are the key properties of (2Z,4E,6Z)-4,5-bis(ethenyl)octa-2,4,6-triene;ethane;propan-2-one?
(2Z,4E,6Z)-4,5-bis(ethenyl)octa-2,4,6-triene;ethane;propan-2-one has a molecular weight of 248.41 g/mol, XLogP of 5.43, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4E,6Z)-4,5-bis(ethenyl)octa-2,4,6-triene;ethane;propan-2-one is sourced from PubChem (CID 144596817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).