ethane;[(3Z,5Z)-hepta-1,3,5-trien-2-yl]benzene;[(3E,5Z)-hepta-1,3,5-trien-4-yl]benzene;toluene

C35H42 — CID 142469927

IUPACethane;[(3Z,5Z)-hepta-1,3,5-trien-2-yl]benzene;[(3E,5Z)-hepta-1,3,5-trien-4-yl]benzene;toluene
SMILESC=C(/C=C\C=C/C)c1ccccc1.C=C/C=C(\C=C/C)c1ccccc1.CC.Cc1ccccc1
InChIInChI=1S/2C13H14.C7H8.C2H6/c1-3-4-6-9-12(2)13-10-7-5-8-11-13;1-3-8-12(9-4-2)13-10-6-5-7-11-13;1-7-5-3-2-4-6-7;1-2/h3-11H,2H2,1H3;3-11H,1H2,2H3;2-6H,1H3;1-2H3/b4-3-,9-6-;9-4-,12-8+;;
InChIKeyGMCZHYIRSJQJRH-AHSCPAAZSA-N
MW462.72 g/mol
LogP10.69
Rot. Bonds6

About ethane;[(3Z,5Z)-hepta-1,3,5-trien-2-yl]benzene;[(3E,5Z)-hepta-1,3,5-trien-4-yl]benzene;toluene

ethane;[(3Z,5Z)-hepta-1,3,5-trien-2-yl]benzene;[(3E,5Z)-hepta-1,3,5-trien-4-yl]benzene;toluene (PubChem CID 142469927) has the molecular formula C35H42 and a molecular weight of 462.72 g/mol. Its IUPAC name is ethane;[(3Z,5Z)-hepta-1,3,5-trien-2-yl]benzene;[(3E,5Z)-hepta-1,3,5-trien-4-yl]benzene;toluene.

Molecular Properties

Compound Nameethane;[(3Z,5Z)-hepta-1,3,5-trien-2-yl]benzene;[(3E,5Z)-hepta-1,3,5-trien-4-yl]benzene;toluene
PubChem CID142469927
Molecular FormulaC35H42
Molecular Weight462.72 g/mol
Exact Mass462.33
IUPAC Nameethane;[(3Z,5Z)-hepta-1,3,5-trien-2-yl]benzene;[(3E,5Z)-hepta-1,3,5-trien-4-yl]benzene;toluene
SMILESC=C(/C=C\C=C/C)c1ccccc1.C=C/C=C(\C=C/C)c1ccccc1.CC.Cc1ccccc1
InChIInChI=1S/2C13H14.C7H8.C2H6/c1-3-4-6-9-12(2)13-10-7-5-8-11-13;1-3-8-12(9-4-2)13-10-6-5-7-11-13;1-7-5-3-2-4-6-7;1-2/h3-11H,2H2,1H3;3-11H,1H2,2H3;2-6H,1H3;1-2H3/b4-3-,9-6-;9-4-,12-8+;;
InChIKeyGMCZHYIRSJQJRH-AHSCPAAZSA-N
XLogP10.69
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.72
LogP ≤ 510.69
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;1-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-4-methylbenzene
CID 143259636
ethane;[(3Z)-penta-1,3-dien-2-yl]benzene
CID 142853648
ethane;1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-phenylbenzene;methane;propane
CID 142497192
ethane;[(3E,5Z)-4-phenylhepta-1,3,5-trien-2-yl]benzene
CID 145063911
ethane;(3Z,5Z)-2-methylhepta-1,3,5-triene;toluene
CID 142426246
1-buta-1,3-dien-2-yl-3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]benzene
CID 145073246
ethane;1-[(3Z)-hexa-1,3,5-trien-2-yl]-4-methylbenzene
CID 143170529
1-ethyl-4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]benzene;[(3E,5Z)-hepta-1,3,5-trien-3-yl]benzene;1-methyl-4-phenylbenzene;[4-(4-methylphenyl)phenyl]-(4-phenylphenyl)phosphane
CID 143743025
1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3-[(3E)-hexa-1,3,5-trien-3-yl]benzene
CID 144938700
1-[(2E,4Z)-hexa-2,4-dien-3-yl]-3-(4-methylphenyl)benzene;1-[(3E)-hexa-1,3,5-trien-3-yl]-3-(4-methylphenyl)benzene;1-methyl-4-(4-methylphenyl)benzene;bis(1-methyl-4-(3-phenylphenyl)benzene)
CID 142053995
[(3Z,5Z)-hepta-1,3,5-trien-2-yl]benzene;N-methyl-4-phenyl-N-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]aniline
CID 143067180
1-ethenyl-4-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]benzene
CID 143222208

Frequently Asked Questions

What is the IUPAC name of ethane;[(3Z,5Z)-hepta-1,3,5-trien-2-yl]benzene;[(3E,5Z)-hepta-1,3,5-trien-4-yl]benzene;toluene?
The IUPAC name of ethane;[(3Z,5Z)-hepta-1,3,5-trien-2-yl]benzene;[(3E,5Z)-hepta-1,3,5-trien-4-yl]benzene;toluene (CID 142469927) is ethane;[(3Z,5Z)-hepta-1,3,5-trien-2-yl]benzene;[(3E,5Z)-hepta-1,3,5-trien-4-yl]benzene;toluene.
What is the SMILES notation for ethane;[(3Z,5Z)-hepta-1,3,5-trien-2-yl]benzene;[(3E,5Z)-hepta-1,3,5-trien-4-yl]benzene;toluene?
The canonical SMILES for ethane;[(3Z,5Z)-hepta-1,3,5-trien-2-yl]benzene;[(3E,5Z)-hepta-1,3,5-trien-4-yl]benzene;toluene is C=C(/C=C\C=C/C)c1ccccc1.C=C/C=C(\C=C/C)c1ccccc1.CC.Cc1ccccc1.
What is the InChIKey of ethane;[(3Z,5Z)-hepta-1,3,5-trien-2-yl]benzene;[(3E,5Z)-hepta-1,3,5-trien-4-yl]benzene;toluene?
The InChIKey is GMCZHYIRSJQJRH-AHSCPAAZSA-N. The full InChI is InChI=1S/2C13H14.C7H8.C2H6/c1-3-4-6-9-12(2)13-10-7-5-8-11-13;1-3-8-12(9-4-2)13-10-6-5-7-11-13;1-7-5-3-2-4-6-7;1-2/h3-11H,2H2,1H3;3-11H,1H2,2H3;2-6H,1H3;1-2H3/b4-3-,9-6-;9-4-,12-8+;;.
What are the key properties of ethane;[(3Z,5Z)-hepta-1,3,5-trien-2-yl]benzene;[(3E,5Z)-hepta-1,3,5-trien-4-yl]benzene;toluene?
ethane;[(3Z,5Z)-hepta-1,3,5-trien-2-yl]benzene;[(3E,5Z)-hepta-1,3,5-trien-4-yl]benzene;toluene has a molecular weight of 462.72 g/mol, XLogP of 10.69, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;[(3Z,5Z)-hepta-1,3,5-trien-2-yl]benzene;[(3E,5Z)-hepta-1,3,5-trien-4-yl]benzene;toluene is sourced from PubChem (CID 142469927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).