ethane;1-[(4E,6Z)-2-methyl-3-oxo-4-[(Z)-prop-1-enyl]octa-4,6-dien-2-yl]oxypropan-2-yl (Z,2E)-2-ethylidenehex-3-enoate

C27H46O4 — CID 144507862

IUPACethane;1-[(4E,6Z)-2-methyl-3-oxo-4-[(Z)-prop-1-enyl]octa-4,6-dien-2-yl]oxypropan-2-yl (Z,2E)-2-ethylidenehex-3-enoate
SMILESC/C=C\C=C(/C=C\C)C(=O)C(C)(C)OCC(C)OC(=O)C(/C=C\CC)=C/C.CC.CC
InChIInChI=1S/C23H34O4.2C2H6/c1-8-12-15-19(11-4)22(25)27-18(5)17-26-23(6,7)21(24)20(14-10-3)16-13-9-2;2*1-2/h9-16,18H,8,17H2,1-7H3;2*1-2H3/b13-9-,14-10-,15-12-,19-11+,20-16+;;
InChIKeyCPYRSXWYHUADFT-OAYLXHKCSA-N
MW434.66 g/mol
LogP7.33
Rot. Bonds11

About ethane;1-[(4E,6Z)-2-methyl-3-oxo-4-[(Z)-prop-1-enyl]octa-4,6-dien-2-yl]oxypropan-2-yl (Z,2E)-2-ethylidenehex-3-enoate

ethane;1-[(4E,6Z)-2-methyl-3-oxo-4-[(Z)-prop-1-enyl]octa-4,6-dien-2-yl]oxypropan-2-yl (Z,2E)-2-ethylidenehex-3-enoate (PubChem CID 144507862) has the molecular formula C27H46O4 and a molecular weight of 434.66 g/mol. Its IUPAC name is ethane;1-[(4E,6Z)-2-methyl-3-oxo-4-[(Z)-prop-1-enyl]octa-4,6-dien-2-yl]oxypropan-2-yl (Z,2E)-2-ethylidenehex-3-enoate.

Molecular Properties

Compound Nameethane;1-[(4E,6Z)-2-methyl-3-oxo-4-[(Z)-prop-1-enyl]octa-4,6-dien-2-yl]oxypropan-2-yl (Z,2E)-2-ethylidenehex-3-enoate
PubChem CID144507862
Molecular FormulaC27H46O4
Molecular Weight434.66 g/mol
Exact Mass434.34
IUPAC Nameethane;1-[(4E,6Z)-2-methyl-3-oxo-4-[(Z)-prop-1-enyl]octa-4,6-dien-2-yl]oxypropan-2-yl (Z,2E)-2-ethylidenehex-3-enoate
SMILESC/C=C\C=C(/C=C\C)C(=O)C(C)(C)OCC(C)OC(=O)C(/C=C\CC)=C/C.CC.CC
InChIInChI=1S/C23H34O4.2C2H6/c1-8-12-15-19(11-4)22(25)27-18(5)17-26-23(6,7)21(24)20(14-10-3)16-13-9-2;2*1-2/h9-16,18H,8,17H2,1-7H3;2*1-2H3/b13-9-,14-10-,15-12-,19-11+,20-16+;;
InChIKeyCPYRSXWYHUADFT-OAYLXHKCSA-N
XLogP7.33
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.66
LogP ≤ 57.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethane;1-[(4E,6Z)-2-methyl-3-oxo-4-[(Z)-prop-1-enyl]octa-4,6-dien-2-yl]oxypropan-2-yl (Z,2E)-2-ethylidenehex-3-enoate with MolForge

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Related Compounds

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CID 71535164
(2R,4E,10E,14Z,16E)-4,14-dimethyl-12,18-dioxo-1,7-dioxacyclooctadeca-4,10,14,16-tetraene-2-carbaldehyde
CID 145963663
[(4R,6R,7E,9Z)-6-methoxy-2,6,10-trimethyldodeca-2,7,9,11-tetraen-4-yl] (Z)-2-methylbut-2-enoate
CID 163020516
methyl (E)-3-[(1S,4R,5R)-4-methoxy-1,5-dimethyl-8-oxabicyclo[3.2.1]octa-2,6-dien-3-yl]prop-2-enoate
CID 101371603
Cycloheptadienyl
CID 44123451
[(3E)-4-methyl-1-(2-methyl-5-oxofuran-2-yl)hexa-3,5-dienyl] (E)-4-methylpent-2-enoate
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ethyl 6-methyl-4-oxo-6a,8-dihydro-6H-pyrano[2,3-h]chromene-2-carboxylate
CID 54120697
(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
(2S,3S)-2-[(1E,3Z,5R,7E,9E,11R)-3-ethyl-5,9,11,13-tetramethyl-12-oxotetradeca-1,3,7,9-tetraenyl]-3-methyl-2,3-dihydropyran-6-one
CID 59832147
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CID 86715428

Frequently Asked Questions

What is the IUPAC name of ethane;1-[(4E,6Z)-2-methyl-3-oxo-4-[(Z)-prop-1-enyl]octa-4,6-dien-2-yl]oxypropan-2-yl (Z,2E)-2-ethylidenehex-3-enoate?
The IUPAC name of ethane;1-[(4E,6Z)-2-methyl-3-oxo-4-[(Z)-prop-1-enyl]octa-4,6-dien-2-yl]oxypropan-2-yl (Z,2E)-2-ethylidenehex-3-enoate (CID 144507862) is ethane;1-[(4E,6Z)-2-methyl-3-oxo-4-[(Z)-prop-1-enyl]octa-4,6-dien-2-yl]oxypropan-2-yl (Z,2E)-2-ethylidenehex-3-enoate.
What is the SMILES notation for ethane;1-[(4E,6Z)-2-methyl-3-oxo-4-[(Z)-prop-1-enyl]octa-4,6-dien-2-yl]oxypropan-2-yl (Z,2E)-2-ethylidenehex-3-enoate?
The canonical SMILES for ethane;1-[(4E,6Z)-2-methyl-3-oxo-4-[(Z)-prop-1-enyl]octa-4,6-dien-2-yl]oxypropan-2-yl (Z,2E)-2-ethylidenehex-3-enoate is C/C=C\C=C(/C=C\C)C(=O)C(C)(C)OCC(C)OC(=O)C(/C=C\CC)=C/C.CC.CC.
What is the InChIKey of ethane;1-[(4E,6Z)-2-methyl-3-oxo-4-[(Z)-prop-1-enyl]octa-4,6-dien-2-yl]oxypropan-2-yl (Z,2E)-2-ethylidenehex-3-enoate?
The InChIKey is CPYRSXWYHUADFT-OAYLXHKCSA-N. The full InChI is InChI=1S/C23H34O4.2C2H6/c1-8-12-15-19(11-4)22(25)27-18(5)17-26-23(6,7)21(24)20(14-10-3)16-13-9-2;2*1-2/h9-16,18H,8,17H2,1-7H3;2*1-2H3/b13-9-,14-10-,15-12-,19-11+,20-16+;;.
What are the key properties of ethane;1-[(4E,6Z)-2-methyl-3-oxo-4-[(Z)-prop-1-enyl]octa-4,6-dien-2-yl]oxypropan-2-yl (Z,2E)-2-ethylidenehex-3-enoate?
ethane;1-[(4E,6Z)-2-methyl-3-oxo-4-[(Z)-prop-1-enyl]octa-4,6-dien-2-yl]oxypropan-2-yl (Z,2E)-2-ethylidenehex-3-enoate has a molecular weight of 434.66 g/mol, XLogP of 7.33, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-[(4E,6Z)-2-methyl-3-oxo-4-[(Z)-prop-1-enyl]octa-4,6-dien-2-yl]oxypropan-2-yl (Z,2E)-2-ethylidenehex-3-enoate is sourced from PubChem (CID 144507862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).