ethane;2-[(4E,6Z)-4-ethenyl-2-methyl-3-oxoocta-4,6-dien-2-yl]oxyethyl (2E,3Z)-2-propylidenehexa-3,5-dienoate

C26H42O4 — CID 144507860

IUPACethane;2-[(4E,6Z)-4-ethenyl-2-methyl-3-oxoocta-4,6-dien-2-yl]oxyethyl (2E,3Z)-2-propylidenehexa-3,5-dienoate
SMILESC=C/C=C\C(=C/CC)C(=O)OCCOC(C)(C)C(=O)/C(C=C)=C/C=C\C.CC.CC
InChIInChI=1S/C22H30O4.2C2H6/c1-7-11-14-18(10-4)20(23)22(5,6)26-17-16-25-21(24)19(13-9-3)15-12-8-2;2*1-2/h7-8,10-15H,2,4,9,16-17H2,1,3,5-6H3;2*1-2H3/b11-7-,15-12-,18-14+,19-13+;;
InChIKeyXYLVTLFIEIUTIA-ZCQDMAJZSA-N
MW418.62 g/mol
LogP6.71
Rot. Bonds12

About ethane;2-[(4E,6Z)-4-ethenyl-2-methyl-3-oxoocta-4,6-dien-2-yl]oxyethyl (2E,3Z)-2-propylidenehexa-3,5-dienoate

ethane;2-[(4E,6Z)-4-ethenyl-2-methyl-3-oxoocta-4,6-dien-2-yl]oxyethyl (2E,3Z)-2-propylidenehexa-3,5-dienoate (PubChem CID 144507860) has the molecular formula C26H42O4 and a molecular weight of 418.62 g/mol. Its IUPAC name is ethane;2-[(4E,6Z)-4-ethenyl-2-methyl-3-oxoocta-4,6-dien-2-yl]oxyethyl (2E,3Z)-2-propylidenehexa-3,5-dienoate.

Molecular Properties

Compound Nameethane;2-[(4E,6Z)-4-ethenyl-2-methyl-3-oxoocta-4,6-dien-2-yl]oxyethyl (2E,3Z)-2-propylidenehexa-3,5-dienoate
PubChem CID144507860
Molecular FormulaC26H42O4
Molecular Weight418.62 g/mol
Exact Mass418.31
IUPAC Nameethane;2-[(4E,6Z)-4-ethenyl-2-methyl-3-oxoocta-4,6-dien-2-yl]oxyethyl (2E,3Z)-2-propylidenehexa-3,5-dienoate
SMILESC=C/C=C\C(=C/CC)C(=O)OCCOC(C)(C)C(=O)/C(C=C)=C/C=C\C.CC.CC
InChIInChI=1S/C22H30O4.2C2H6/c1-7-11-14-18(10-4)20(23)22(5,6)26-17-16-25-21(24)19(13-9-3)15-12-8-2;2*1-2/h7-8,10-15H,2,4,9,16-17H2,1,3,5-6H3;2*1-2H3/b11-7-,15-12-,18-14+,19-13+;;
InChIKeyXYLVTLFIEIUTIA-ZCQDMAJZSA-N
XLogP6.71
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.62
LogP ≤ 56.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze ethane;2-[(4E,6Z)-4-ethenyl-2-methyl-3-oxoocta-4,6-dien-2-yl]oxyethyl (2E,3Z)-2-propylidenehexa-3,5-dienoate with MolForge

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Related Compounds

1,5-Dimethyl-6-oxocyclohexa-2,4-dien-1-yl acetate
CID 12351074
2,6-Dimethyl-4-n-propyl-2-acetoxy-cyclohexadienon
CID 129647068
[(3E)-4-methyl-1-(2-methyl-5-oxofuran-2-yl)hexa-3,5-dienyl] (E)-4-methylpent-2-enoate
CID 134971668
(3E,5R,6E,8E,10S,12E,14Z,18S,19E,21E,23S,24S)-10,18-dimethoxy-3,5,8,14,23-pentamethyl-24-[(2E,4E)-5-methylhepta-2,4-dien-2-yl]-1-oxacyclotetracosa-3,6,8,12,14,19,21-heptaen-2-one
CID 59226783
ethyl (2E,4E,6E)-9-ethoxy-2,7-dimethyl-8-oxonona-2,4,6-trienoate
CID 59386255
Butyl 3-(5-methoxy-6-oxocyclohexa-1,3-dien-1-yl)prop-2-enoate
CID 67946415
Ethyl 9-ethoxy-2,7-dimethyl-8-oxonona-2,4,6-trienoate
CID 72283886
Ethyl 2-(2,6 dimethyl-4-formyl-6-methoxyphenoxy)acetate
CID 86715428
ethyl (2E,4E,6E,8E,10E,12E)-15-methoxy-2,6,11-trimethyl-14-oxopentadeca-2,4,6,8,10,12-hexaenoate
CID 87413695
3,7-dimethylocta-1,6-dien-3-yl 2-[(2E)-3,7-dimethylocta-2,6-dienoxy]acetate
CID 88834465
Methyl 2,5-dimethoxy-6,8-dimethylundeca-2,7,9-trienoate
CID 90927086
Ethyl 6-oxo-5-penta-2,4-dienyl-4-propylpyran-2-carboxylate
CID 91612303

Frequently Asked Questions

What is the IUPAC name of ethane;2-[(4E,6Z)-4-ethenyl-2-methyl-3-oxoocta-4,6-dien-2-yl]oxyethyl (2E,3Z)-2-propylidenehexa-3,5-dienoate?
The IUPAC name of ethane;2-[(4E,6Z)-4-ethenyl-2-methyl-3-oxoocta-4,6-dien-2-yl]oxyethyl (2E,3Z)-2-propylidenehexa-3,5-dienoate (CID 144507860) is ethane;2-[(4E,6Z)-4-ethenyl-2-methyl-3-oxoocta-4,6-dien-2-yl]oxyethyl (2E,3Z)-2-propylidenehexa-3,5-dienoate.
What is the SMILES notation for ethane;2-[(4E,6Z)-4-ethenyl-2-methyl-3-oxoocta-4,6-dien-2-yl]oxyethyl (2E,3Z)-2-propylidenehexa-3,5-dienoate?
The canonical SMILES for ethane;2-[(4E,6Z)-4-ethenyl-2-methyl-3-oxoocta-4,6-dien-2-yl]oxyethyl (2E,3Z)-2-propylidenehexa-3,5-dienoate is C=C/C=C\C(=C/CC)C(=O)OCCOC(C)(C)C(=O)/C(C=C)=C/C=C\C.CC.CC.
What is the InChIKey of ethane;2-[(4E,6Z)-4-ethenyl-2-methyl-3-oxoocta-4,6-dien-2-yl]oxyethyl (2E,3Z)-2-propylidenehexa-3,5-dienoate?
The InChIKey is XYLVTLFIEIUTIA-ZCQDMAJZSA-N. The full InChI is InChI=1S/C22H30O4.2C2H6/c1-7-11-14-18(10-4)20(23)22(5,6)26-17-16-25-21(24)19(13-9-3)15-12-8-2;2*1-2/h7-8,10-15H,2,4,9,16-17H2,1,3,5-6H3;2*1-2H3/b11-7-,15-12-,18-14+,19-13+;;.
What are the key properties of ethane;2-[(4E,6Z)-4-ethenyl-2-methyl-3-oxoocta-4,6-dien-2-yl]oxyethyl (2E,3Z)-2-propylidenehexa-3,5-dienoate?
ethane;2-[(4E,6Z)-4-ethenyl-2-methyl-3-oxoocta-4,6-dien-2-yl]oxyethyl (2E,3Z)-2-propylidenehexa-3,5-dienoate has a molecular weight of 418.62 g/mol, XLogP of 6.71, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-[(4E,6Z)-4-ethenyl-2-methyl-3-oxoocta-4,6-dien-2-yl]oxyethyl (2E,3Z)-2-propylidenehexa-3,5-dienoate is sourced from PubChem (CID 144507860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).