1-[(1Z,3E)-1-cyclohexa-1,3-dien-1-yl-3-methylhexa-1,3,5-trien-2-yl]-4-methylbenzene;(3Z)-2-methylpenta-1,3-diene

C26H32 — CID 142925856

IUPAC1-[(1Z,3E)-1-cyclohexa-1,3-dien-1-yl-3-methylhexa-1,3,5-trien-2-yl]-4-methylbenzene;(3Z)-2-methylpenta-1,3-diene
SMILESC=C(C)/C=C\C.C=C/C=C(C)/C(=C/C1=CC=CCC1)c1ccc(C)cc1
InChIInChI=1S/C20H22.C6H10/c1-4-8-17(3)20(15-18-9-6-5-7-10-18)19-13-11-16(2)12-14-19;1-4-5-6(2)3/h4-6,8-9,11-15H,1,7,10H2,2-3H3;4-5H,2H2,1,3H3/b17-8+,20-15-;5-4-
InChIKeyWDHFKGIZOOKPIH-GYCDHAGPSA-N
MW344.54 g/mol
LogP7.93
Rot. Bonds5

About 1-[(1Z,3E)-1-cyclohexa-1,3-dien-1-yl-3-methylhexa-1,3,5-trien-2-yl]-4-methylbenzene;(3Z)-2-methylpenta-1,3-diene

1-[(1Z,3E)-1-cyclohexa-1,3-dien-1-yl-3-methylhexa-1,3,5-trien-2-yl]-4-methylbenzene;(3Z)-2-methylpenta-1,3-diene (PubChem CID 142925856) has the molecular formula C26H32 and a molecular weight of 344.54 g/mol. Its IUPAC name is 1-[(1Z,3E)-1-cyclohexa-1,3-dien-1-yl-3-methylhexa-1,3,5-trien-2-yl]-4-methylbenzene;(3Z)-2-methylpenta-1,3-diene.

Molecular Properties

Compound Name1-[(1Z,3E)-1-cyclohexa-1,3-dien-1-yl-3-methylhexa-1,3,5-trien-2-yl]-4-methylbenzene;(3Z)-2-methylpenta-1,3-diene
PubChem CID142925856
Molecular FormulaC26H32
Molecular Weight344.54 g/mol
Exact Mass344.25
IUPAC Name1-[(1Z,3E)-1-cyclohexa-1,3-dien-1-yl-3-methylhexa-1,3,5-trien-2-yl]-4-methylbenzene;(3Z)-2-methylpenta-1,3-diene
SMILESC=C(C)/C=C\C.C=C/C=C(C)/C(=C/C1=CC=CCC1)c1ccc(C)cc1
InChIInChI=1S/C20H22.C6H10/c1-4-8-17(3)20(15-18-9-6-5-7-10-18)19-13-11-16(2)12-14-19;1-4-5-6(2)3/h4-6,8-9,11-15H,1,7,10H2,2-3H3;4-5H,2H2,1,3H3/b17-8+,20-15-;5-4-
InChIKeyWDHFKGIZOOKPIH-GYCDHAGPSA-N
XLogP7.93
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.54
LogP ≤ 57.93
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

1-[(2E,4E)-5-cyclohexa-1,3-dien-1-ylhexa-2,4-dien-2-yl]-4-methylbenzene
CID 143759676
1-[(5E)-5-[(Z)-prop-1-enyl]octa-5,7-dien-4-yl]cyclohexa-1,3-diene
CID 143745692
ethane;(3Z)-2-methylhexa-1,3,5-triene;1,4-xylene
CID 144729160
(2Z,3E)-2-ethylidene-N-methyl-3-[(Z)-prop-1-enyl]hexa-3,5-dien-1-imine;1-methyl-4-[(Z)-pent-2-en-2-yl]benzene
CID 142085794
1-methyl-4-[4-[(2E)-penta-2,4-dien-2-yl]phenyl]benzene;propane
CID 145212384
4-cyclohexa-1,3-dien-1-yl-1-methyl-2-[(1Z,3Z)-2-methylpenta-1,3-dienyl]benzene
CID 144984728
ethane;1-[(3Z)-hexa-1,3,5-trien-2-yl]-4-methylbenzene
CID 143170529
1-[(3E)-hepta-1,3-dien-4-yl]cyclohexa-1,3-diene
CID 142474101
ethane;1-methyl-2-(2-methylcyclohexa-1,3-dien-1-yl)benzene;1-methyl-4-[(2E)-penta-2,4-dien-2-yl]benzene;propane
CID 143424051
methanamine;1-methyl-4-[(2E,4Z,7Z)-6-methylidenenona-2,4,7-trien-2-yl]benzene;toluene
CID 142469835
methane;2-methylbuta-1,3-diene;1,4-xylene
CID 145089492
ethane;1-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-4-methylbenzene
CID 143259636

Frequently Asked Questions

What is the IUPAC name of 1-[(1Z,3E)-1-cyclohexa-1,3-dien-1-yl-3-methylhexa-1,3,5-trien-2-yl]-4-methylbenzene;(3Z)-2-methylpenta-1,3-diene?
The IUPAC name of 1-[(1Z,3E)-1-cyclohexa-1,3-dien-1-yl-3-methylhexa-1,3,5-trien-2-yl]-4-methylbenzene;(3Z)-2-methylpenta-1,3-diene (CID 142925856) is 1-[(1Z,3E)-1-cyclohexa-1,3-dien-1-yl-3-methylhexa-1,3,5-trien-2-yl]-4-methylbenzene;(3Z)-2-methylpenta-1,3-diene.
What is the SMILES notation for 1-[(1Z,3E)-1-cyclohexa-1,3-dien-1-yl-3-methylhexa-1,3,5-trien-2-yl]-4-methylbenzene;(3Z)-2-methylpenta-1,3-diene?
The canonical SMILES for 1-[(1Z,3E)-1-cyclohexa-1,3-dien-1-yl-3-methylhexa-1,3,5-trien-2-yl]-4-methylbenzene;(3Z)-2-methylpenta-1,3-diene is C=C(C)/C=C\C.C=C/C=C(C)/C(=C/C1=CC=CCC1)c1ccc(C)cc1.
What is the InChIKey of 1-[(1Z,3E)-1-cyclohexa-1,3-dien-1-yl-3-methylhexa-1,3,5-trien-2-yl]-4-methylbenzene;(3Z)-2-methylpenta-1,3-diene?
The InChIKey is WDHFKGIZOOKPIH-GYCDHAGPSA-N. The full InChI is InChI=1S/C20H22.C6H10/c1-4-8-17(3)20(15-18-9-6-5-7-10-18)19-13-11-16(2)12-14-19;1-4-5-6(2)3/h4-6,8-9,11-15H,1,7,10H2,2-3H3;4-5H,2H2,1,3H3/b17-8+,20-15-;5-4-.
What are the key properties of 1-[(1Z,3E)-1-cyclohexa-1,3-dien-1-yl-3-methylhexa-1,3,5-trien-2-yl]-4-methylbenzene;(3Z)-2-methylpenta-1,3-diene?
1-[(1Z,3E)-1-cyclohexa-1,3-dien-1-yl-3-methylhexa-1,3,5-trien-2-yl]-4-methylbenzene;(3Z)-2-methylpenta-1,3-diene has a molecular weight of 344.54 g/mol, XLogP of 7.93, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1Z,3E)-1-cyclohexa-1,3-dien-1-yl-3-methylhexa-1,3,5-trien-2-yl]-4-methylbenzene;(3Z)-2-methylpenta-1,3-diene is sourced from PubChem (CID 142925856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).