ethane;ethenone;2-methyl-4-[(2Z,4Z,6Z)-octa-2,4,6-trienyl]-1-[(Z)-prop-1-enyl]benzene

C22H30O — CID 142867979

IUPACethane;ethenone;2-methyl-4-[(2Z,4Z,6Z)-octa-2,4,6-trienyl]-1-[(Z)-prop-1-enyl]benzene
SMILESC/C=C\C=C/C=C\Cc1ccc(/C=C\C)c(C)c1.C=C=O.CC
InChIInChI=1S/C18H22.C2H2O.C2H6/c1-4-6-7-8-9-10-12-17-13-14-18(11-5-2)16(3)15-17;1-2-3;1-2/h4-11,13-15H,12H2,1-3H3;1H2;1-2H3/b6-4-,8-7-,10-9-,11-5-;;
InChIKeyZBIWFDPVOYJYQJ-ONAODWIESA-N
MW310.48 g/mol
LogP6.29
Rot. Bonds5

About ethane;ethenone;2-methyl-4-[(2Z,4Z,6Z)-octa-2,4,6-trienyl]-1-[(Z)-prop-1-enyl]benzene

ethane;ethenone;2-methyl-4-[(2Z,4Z,6Z)-octa-2,4,6-trienyl]-1-[(Z)-prop-1-enyl]benzene (PubChem CID 142867979) has the molecular formula C22H30O and a molecular weight of 310.48 g/mol. Its IUPAC name is ethane;ethenone;2-methyl-4-[(2Z,4Z,6Z)-octa-2,4,6-trienyl]-1-[(Z)-prop-1-enyl]benzene.

Molecular Properties

Compound Nameethane;ethenone;2-methyl-4-[(2Z,4Z,6Z)-octa-2,4,6-trienyl]-1-[(Z)-prop-1-enyl]benzene
PubChem CID142867979
Molecular FormulaC22H30O
Molecular Weight310.48 g/mol
Exact Mass310.23
IUPAC Nameethane;ethenone;2-methyl-4-[(2Z,4Z,6Z)-octa-2,4,6-trienyl]-1-[(Z)-prop-1-enyl]benzene
SMILESC/C=C\C=C/C=C\Cc1ccc(/C=C\C)c(C)c1.C=C=O.CC
InChIInChI=1S/C18H22.C2H2O.C2H6/c1-4-6-7-8-9-10-12-17-13-14-18(11-5-2)16(3)15-17;1-2-3;1-2/h4-11,13-15H,12H2,1-3H3;1H2;1-2H3/b6-4-,8-7-,10-9-,11-5-;;
InChIKeyZBIWFDPVOYJYQJ-ONAODWIESA-N
XLogP6.29
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.48
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ketene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze ethane;ethenone;2-methyl-4-[(2Z,4Z,6Z)-octa-2,4,6-trienyl]-1-[(Z)-prop-1-enyl]benzene with MolForge

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Related Compounds

ethane;1-methyl-4-[(2E,4Z,6Z)-octa-2,4,6-trienyl]benzene
CID 142879843
4-[(E)-but-2-enyl]-1-ethenyl-2-methylbenzene
CID 145113749
5-[(2Z,4Z)-hexa-2,4-dienyl]-1,3-dihydrobenzimidazole-2-thione
CID 89122903
1,4-dimethyl-2,5-bis[(Z)-prop-1-enyl]benzene;ethane
CID 142173958
ethane;2-methyl-4-propan-2-yl-1-[(Z)-prop-1-enyl]benzene
CID 145089984
3-[4-(hydroxymethyl)-2-methylphenyl]prop-2-enal
CID 169459014
butane;3-methyl-4-[(Z)-prop-1-enyl]benzoic acid
CID 145106644
4-[(2Z,4Z)-hexa-2,4-dienyl]-N-[4-[(1E,3Z)-hexa-1,3,5-trienyl]phenyl]aniline
CID 134257110
[4-(4-bromobut-1-enyl)-3-methylphenyl]methanol
CID 170497372
[4-(4-chlorobut-1-enyl)-3-methylphenyl]methanol
CID 170499067
2-[(2E,4E)-hexa-2,4-dienyl]benzaldehyde
CID 11084574
1,5-diethyl-2,4-dimethylbenzene;ethane;1-[3-methyl-4-[(Z)-prop-1-enyl]phenyl]ethanone
CID 144777077

Frequently Asked Questions

What is the IUPAC name of ethane;ethenone;2-methyl-4-[(2Z,4Z,6Z)-octa-2,4,6-trienyl]-1-[(Z)-prop-1-enyl]benzene?
The IUPAC name of ethane;ethenone;2-methyl-4-[(2Z,4Z,6Z)-octa-2,4,6-trienyl]-1-[(Z)-prop-1-enyl]benzene (CID 142867979) is ethane;ethenone;2-methyl-4-[(2Z,4Z,6Z)-octa-2,4,6-trienyl]-1-[(Z)-prop-1-enyl]benzene.
What is the SMILES notation for ethane;ethenone;2-methyl-4-[(2Z,4Z,6Z)-octa-2,4,6-trienyl]-1-[(Z)-prop-1-enyl]benzene?
The canonical SMILES for ethane;ethenone;2-methyl-4-[(2Z,4Z,6Z)-octa-2,4,6-trienyl]-1-[(Z)-prop-1-enyl]benzene is C/C=C\C=C/C=C\Cc1ccc(/C=C\C)c(C)c1.C=C=O.CC.
What is the InChIKey of ethane;ethenone;2-methyl-4-[(2Z,4Z,6Z)-octa-2,4,6-trienyl]-1-[(Z)-prop-1-enyl]benzene?
The InChIKey is ZBIWFDPVOYJYQJ-ONAODWIESA-N. The full InChI is InChI=1S/C18H22.C2H2O.C2H6/c1-4-6-7-8-9-10-12-17-13-14-18(11-5-2)16(3)15-17;1-2-3;1-2/h4-11,13-15H,12H2,1-3H3;1H2;1-2H3/b6-4-,8-7-,10-9-,11-5-;;.
What are the key properties of ethane;ethenone;2-methyl-4-[(2Z,4Z,6Z)-octa-2,4,6-trienyl]-1-[(Z)-prop-1-enyl]benzene?
ethane;ethenone;2-methyl-4-[(2Z,4Z,6Z)-octa-2,4,6-trienyl]-1-[(Z)-prop-1-enyl]benzene has a molecular weight of 310.48 g/mol, XLogP of 6.29, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethenone;2-methyl-4-[(2Z,4Z,6Z)-octa-2,4,6-trienyl]-1-[(Z)-prop-1-enyl]benzene is sourced from PubChem (CID 142867979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).