ethane;(3Z,5Z)-2-methylhepta-1,3,5-triene;toluene

C21H38 — CID 142426246

IUPACethane;(3Z,5Z)-2-methylhepta-1,3,5-triene;toluene
SMILESC=C(C)/C=C\C=C/C.CC.CC.CC.Cc1ccccc1
InChIInChI=1S/C8H12.C7H8.3C2H6/c1-4-5-6-7-8(2)3;1-7-5-3-2-4-6-7;3*1-2/h4-7H,2H2,1,3H3;2-6H,1H3;3*1-2H3/b5-4-,7-6-;;;;
InChIKeyWBKDLTSUQVMESW-JNYRBGHMSA-N
MW290.54 g/mol
LogP7.77
Rot. Bonds2

About ethane;(3Z,5Z)-2-methylhepta-1,3,5-triene;toluene

ethane;(3Z,5Z)-2-methylhepta-1,3,5-triene;toluene (PubChem CID 142426246) has the molecular formula C21H38 and a molecular weight of 290.54 g/mol. Its IUPAC name is ethane;(3Z,5Z)-2-methylhepta-1,3,5-triene;toluene.

Molecular Properties

Compound Nameethane;(3Z,5Z)-2-methylhepta-1,3,5-triene;toluene
PubChem CID142426246
Molecular FormulaC21H38
Molecular Weight290.54 g/mol
Exact Mass290.30
IUPAC Nameethane;(3Z,5Z)-2-methylhepta-1,3,5-triene;toluene
SMILESC=C(C)/C=C\C=C/C.CC.CC.CC.Cc1ccccc1
InChIInChI=1S/C8H12.C7H8.3C2H6/c1-4-5-6-7-8(2)3;1-7-5-3-2-4-6-7;3*1-2/h4-7H,2H2,1,3H3;2-6H,1H3;3*1-2H3/b5-4-,7-6-;;;;
InChIKeyWBKDLTSUQVMESW-JNYRBGHMSA-N
XLogP7.77
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500290.54
LogP ≤ 57.77
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

2-methylhepta-1,3,5-triene
CID 54571604
ethane;(3Z)-2-fluoro-5-methylhexa-1,3,5-triene;toluene
CID 144678741
ethane;(3Z)-2-methylhexa-1,3,5-triene;1,4-xylene
CID 144729160
bis(2-methylprop-1-ene);toluene
CID 158339604
ethane;(2E,4Z)-hexa-2,4-diene-2-thiol;toluene
CID 142555461
ethane;1-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-4-methylbenzene
CID 143259636
(3Z,5Z)-3-methylhepta-1,3,5-triene;toluene;1,4-xylene
CID 143762679
ethane;[(3Z,5Z)-hepta-1,3,5-trien-2-yl]benzene;[(3E,5Z)-hepta-1,3,5-trien-4-yl]benzene;toluene
CID 142469927
benzene;ethane;toluene
CID 158929596
ethane;toluene
CID 91350799
N-[(3E,5Z,7Z)-nona-1,3,5,7-tetraen-2-yl]-1-phenylethanimine
CID 144989648
acetic acid;benzene;ethane;toluene
CID 90764441

Frequently Asked Questions

What is the IUPAC name of ethane;(3Z,5Z)-2-methylhepta-1,3,5-triene;toluene?
The IUPAC name of ethane;(3Z,5Z)-2-methylhepta-1,3,5-triene;toluene (CID 142426246) is ethane;(3Z,5Z)-2-methylhepta-1,3,5-triene;toluene.
What is the SMILES notation for ethane;(3Z,5Z)-2-methylhepta-1,3,5-triene;toluene?
The canonical SMILES for ethane;(3Z,5Z)-2-methylhepta-1,3,5-triene;toluene is C=C(C)/C=C\C=C/C.CC.CC.CC.Cc1ccccc1.
What is the InChIKey of ethane;(3Z,5Z)-2-methylhepta-1,3,5-triene;toluene?
The InChIKey is WBKDLTSUQVMESW-JNYRBGHMSA-N. The full InChI is InChI=1S/C8H12.C7H8.3C2H6/c1-4-5-6-7-8(2)3;1-7-5-3-2-4-6-7;3*1-2/h4-7H,2H2,1,3H3;2-6H,1H3;3*1-2H3/b5-4-,7-6-;;;;.
What are the key properties of ethane;(3Z,5Z)-2-methylhepta-1,3,5-triene;toluene?
ethane;(3Z,5Z)-2-methylhepta-1,3,5-triene;toluene has a molecular weight of 290.54 g/mol, XLogP of 7.77, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(3Z,5Z)-2-methylhepta-1,3,5-triene;toluene is sourced from PubChem (CID 142426246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).