(3Z)-5,6-dimethylhepta-1,3,5-triene;ethane;prop-1-en-2-ylbenzene

C22H36 — CID 143844790

IUPAC(3Z)-5,6-dimethylhepta-1,3,5-triene;ethane;prop-1-en-2-ylbenzene
SMILESC=C(C)c1ccccc1.C=C/C=C\C(C)=C(C)C.CC.CC
InChIInChI=1S/C9H10.C9H14.2C2H6/c1-8(2)9-6-4-3-5-7-9;1-5-6-7-9(4)8(2)3;2*1-2/h3-7H,1H2,2H3;5-7H,1H2,2-4H3;2*1-2H3/b;7-6-;;
InChIKeyMLIFGHMNOHXITO-MLIOTXERSA-N
MW300.53 g/mol
LogP7.86
Rot. Bonds3

About (3Z)-5,6-dimethylhepta-1,3,5-triene;ethane;prop-1-en-2-ylbenzene

(3Z)-5,6-dimethylhepta-1,3,5-triene;ethane;prop-1-en-2-ylbenzene (PubChem CID 143844790) has the molecular formula C22H36 and a molecular weight of 300.53 g/mol. Its IUPAC name is (3Z)-5,6-dimethylhepta-1,3,5-triene;ethane;prop-1-en-2-ylbenzene.

Molecular Properties

Compound Name(3Z)-5,6-dimethylhepta-1,3,5-triene;ethane;prop-1-en-2-ylbenzene
PubChem CID143844790
Molecular FormulaC22H36
Molecular Weight300.53 g/mol
Exact Mass300.28
IUPAC Name(3Z)-5,6-dimethylhepta-1,3,5-triene;ethane;prop-1-en-2-ylbenzene
SMILESC=C(C)c1ccccc1.C=C/C=C\C(C)=C(C)C.CC.CC
InChIInChI=1S/C9H10.C9H14.2C2H6/c1-8(2)9-6-4-3-5-7-9;1-5-6-7-9(4)8(2)3;2*1-2/h3-7H,1H2,2H3;5-7H,1H2,2-4H3;2*1-2H3/b;7-6-;;
InChIKeyMLIFGHMNOHXITO-MLIOTXERSA-N
XLogP7.86
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.53
LogP ≤ 57.86
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;tris(prop-1-en-2-ylbenzene)
CID 161299444
ethenamine;prop-1-en-2-ylbenzene
CID 172805831
prop-1-en-2-ylbenzene;silane
CID 174724970
ethane;methoxymethane;prop-1-en-2-ylbenzene
CID 160714954
dilithium;hydride;tetrakis(prop-1-en-2-ylbenzene)
CID 173210084
bis(prop-1-en-2-ylbenzene);styrene
CID 157311042
[(2E,4Z)-hepta-2,4,6-trien-3-yl]benzene
CID 12628363
methane;propane;prop-1-en-2-ylbenzene
CID 145329923
prop-1-en-2-ylbenzene;1,1,2,2-tetrafluoroethene
CID 161134762
ethane-1,2-diol;prop-1-en-2-ylbenzene
CID 68647860
(2E)-1-phenylpenta-2,4-dien-1-one
CID 11019140
ethane;(3Z)-2-methylhexa-1,3,5-triene;1,4-xylene
CID 144729160

Frequently Asked Questions

What is the IUPAC name of (3Z)-5,6-dimethylhepta-1,3,5-triene;ethane;prop-1-en-2-ylbenzene?
The IUPAC name of (3Z)-5,6-dimethylhepta-1,3,5-triene;ethane;prop-1-en-2-ylbenzene (CID 143844790) is (3Z)-5,6-dimethylhepta-1,3,5-triene;ethane;prop-1-en-2-ylbenzene.
What is the SMILES notation for (3Z)-5,6-dimethylhepta-1,3,5-triene;ethane;prop-1-en-2-ylbenzene?
The canonical SMILES for (3Z)-5,6-dimethylhepta-1,3,5-triene;ethane;prop-1-en-2-ylbenzene is C=C(C)c1ccccc1.C=C/C=C\C(C)=C(C)C.CC.CC.
What is the InChIKey of (3Z)-5,6-dimethylhepta-1,3,5-triene;ethane;prop-1-en-2-ylbenzene?
The InChIKey is MLIFGHMNOHXITO-MLIOTXERSA-N. The full InChI is InChI=1S/C9H10.C9H14.2C2H6/c1-8(2)9-6-4-3-5-7-9;1-5-6-7-9(4)8(2)3;2*1-2/h3-7H,1H2,2H3;5-7H,1H2,2-4H3;2*1-2H3/b;7-6-;;.
What are the key properties of (3Z)-5,6-dimethylhepta-1,3,5-triene;ethane;prop-1-en-2-ylbenzene?
(3Z)-5,6-dimethylhepta-1,3,5-triene;ethane;prop-1-en-2-ylbenzene has a molecular weight of 300.53 g/mol, XLogP of 7.86, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-5,6-dimethylhepta-1,3,5-triene;ethane;prop-1-en-2-ylbenzene is sourced from PubChem (CID 143844790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).