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

C16H22 — CID 143259636

IUPACethane;1-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-4-methylbenzene
SMILESC=C(/C=C\C=C/C)c1ccc(C)cc1.CC
InChIInChI=1S/C14H16.C2H6/c1-4-5-6-7-13(3)14-10-8-12(2)9-11-14;1-2/h4-11H,3H2,1-2H3;1-2H3/b5-4-,7-6-;
InChIKeyDSEWSMCNXSWVJF-CYSANHHKSA-N
MW214.35 g/mol
LogP5.17
Rot. Bonds3

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

ethane;1-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-4-methylbenzene (PubChem CID 143259636) has the molecular formula C16H22 and a molecular weight of 214.35 g/mol. Its IUPAC name is ethane;1-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-4-methylbenzene.

Molecular Properties

Compound Nameethane;1-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-4-methylbenzene
PubChem CID143259636
Molecular FormulaC16H22
Molecular Weight214.35 g/mol
Exact Mass214.17
IUPAC Nameethane;1-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-4-methylbenzene
SMILESC=C(/C=C\C=C/C)c1ccc(C)cc1.CC
InChIInChI=1S/C14H16.C2H6/c1-4-5-6-7-13(3)14-10-8-12(2)9-11-14;1-2/h4-11H,3H2,1-2H3;1-2H3/b5-4-,7-6-;
InChIKeyDSEWSMCNXSWVJF-CYSANHHKSA-N
XLogP5.17
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500214.35
LogP ≤ 55.17
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)-hexa-1,3,5-trien-2-yl]-4-methylbenzene
CID 143170529
1-ethenyl-4-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]benzene
CID 143222208
ethane;[(3Z,5Z)-hepta-1,3,5-trien-2-yl]benzene;[(3E,5Z)-hepta-1,3,5-trien-4-yl]benzene;toluene
CID 142469927
ethane;(3Z,5Z)-2-methylhepta-1,3,5-triene;toluene
CID 142426246
(Z)-N-[1-(4-methylphenyl)ethenyl]but-2-en-1-imine
CID 144810158
3-[4-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]phenyl]-N-methyl-N-[(3-methylphenyl)methyl]prop-1-en-2-amine
CID 126624466
ethane;[(3Z)-penta-1,3-dien-2-yl]benzene
CID 142853648
buta-1,3-diene;1-buta-1,3-dien-2-yl-4-methylbenzene
CID 174224739
[(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
2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-5-methylthiophene
CID 89097049
1,4-bis[1-(4-methylphenyl)ethenyl]benzene;ethane
CID 123373957
1-bromo-4-[(3Z)-penta-1,3-dien-2-yl]benzene
CID 144724093

Frequently Asked Questions

What is the IUPAC name of ethane;1-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-4-methylbenzene?
The IUPAC name of ethane;1-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-4-methylbenzene (CID 143259636) is ethane;1-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-4-methylbenzene.
What is the SMILES notation for ethane;1-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-4-methylbenzene?
The canonical SMILES for ethane;1-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-4-methylbenzene is C=C(/C=C\C=C/C)c1ccc(C)cc1.CC.
What is the InChIKey of ethane;1-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-4-methylbenzene?
The InChIKey is DSEWSMCNXSWVJF-CYSANHHKSA-N. The full InChI is InChI=1S/C14H16.C2H6/c1-4-5-6-7-13(3)14-10-8-12(2)9-11-14;1-2/h4-11H,3H2,1-2H3;1-2H3/b5-4-,7-6-;.
What are the key properties of ethane;1-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-4-methylbenzene?
ethane;1-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-4-methylbenzene has a molecular weight of 214.35 g/mol, XLogP of 5.17, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-4-methylbenzene is sourced from PubChem (CID 143259636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).