5-[(2E,4E,6Z,8Z)-2,6-diethyl-7,8-difluoro-9-methoxy-5-methyldeca-2,4,6,8-tetraenoxy]-2-ethyloxane

C23H36F2O3 — CID 143889593

IUPAC5-[(2E,4E,6Z,8Z)-2,6-diethyl-7,8-difluoro-9-methoxy-5-methyldeca-2,4,6,8-tetraenoxy]-2-ethyloxane
SMILESCCC(=C(F)\C(F)=C(/C)OC)/C(C)=C/C=C(\CC)COC1CCC(CC)OC1
InChIInChI=1S/C23H36F2O3/c1-7-18(14-27-20-13-12-19(8-2)28-15-20)11-10-16(4)21(9-3)23(25)22(24)17(5)26-6/h10-11,19-20H,7-9,12-15H2,1-6H3/b16-10+,18-11+,22-17-,23-21-
InChIKeyDLGJEARFQPKDMF-QQUXLZLVSA-N
MW398.53 g/mol
LogP6.72
Rot. Bonds10

About 5-[(2E,4E,6Z,8Z)-2,6-diethyl-7,8-difluoro-9-methoxy-5-methyldeca-2,4,6,8-tetraenoxy]-2-ethyloxane

5-[(2E,4E,6Z,8Z)-2,6-diethyl-7,8-difluoro-9-methoxy-5-methyldeca-2,4,6,8-tetraenoxy]-2-ethyloxane (PubChem CID 143889593) has the molecular formula C23H36F2O3 and a molecular weight of 398.53 g/mol. Its IUPAC name is 5-[(2E,4E,6Z,8Z)-2,6-diethyl-7,8-difluoro-9-methoxy-5-methyldeca-2,4,6,8-tetraenoxy]-2-ethyloxane.

Molecular Properties

Compound Name5-[(2E,4E,6Z,8Z)-2,6-diethyl-7,8-difluoro-9-methoxy-5-methyldeca-2,4,6,8-tetraenoxy]-2-ethyloxane
PubChem CID143889593
Molecular FormulaC23H36F2O3
Molecular Weight398.53 g/mol
Exact Mass398.26
IUPAC Name5-[(2E,4E,6Z,8Z)-2,6-diethyl-7,8-difluoro-9-methoxy-5-methyldeca-2,4,6,8-tetraenoxy]-2-ethyloxane
SMILESCCC(=C(F)\C(F)=C(/C)OC)/C(C)=C/C=C(\CC)COC1CCC(CC)OC1
InChIInChI=1S/C23H36F2O3/c1-7-18(14-27-20-13-12-19(8-2)28-15-20)11-10-16(4)21(9-3)23(25)22(24)17(5)26-6/h10-11,19-20H,7-9,12-15H2,1-6H3/b16-10+,18-11+,22-17-,23-21-
InChIKeyDLGJEARFQPKDMF-QQUXLZLVSA-N
XLogP6.72
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.53
LogP ≤ 56.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

1,4-Difluoro-2-[2-(4-methylcyclohex-3-en-1-yl)oxyethoxymethyl]cyclohexene
CID 69626908
1-[(3Z,7Z)-9-ethoxy-7,8-difluoro-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl]-2-fluoro-4-[1-(2-methylpropoxy)ethyl]cyclohexa-1,3-diene
CID 143772400
5-[(2E,4E,6Z,8Z)-2,6-diethyl-7,8-difluoro-9-methoxy-5-methyldeca-2,4,6,8-tetraenoxy]-2-pentyloxane
CID 143889248
5-[(2E,4E,6Z,8Z)-2,6-diethyl-7,8-difluoro-9-methoxy-5-methyldeca-2,4,6,8-tetraenoxy]-2-ethenyloxane
CID 143889307
5-[5-(2,3-Difluoro-4-methoxycyclohexa-1,3-dien-1-yl)-2-methylhexoxy]-2-ethenyloxane
CID 143889667
(2E,3Z)-2-ethylidene-3-(2-fluoroethylidene)-6-propyloxane
CID 144232410
(3E)-3-[2-(difluoromethoxy)prop-2-enylidene]-5-fluoro-2-methyl-4-methylidene-6-propyloxane
CID 177207236
6-hexyl-2-propyl-4-(trifluoromethyl)-2H-pyran
CID 12035594
2-But-3-enyl-5-[[4-(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl]methoxy]oxane
CID 143889239
5-[[4-(2,3-Difluoro-4-methoxycyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl]methoxy]-2-ethyloxane
CID 143889297
5-[[4-(2,3-Difluoro-4-methoxycyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl]methoxy]-2-pentyloxane
CID 143889426
2-butyl-5-[(2E,4E,6Z,8Z)-2,6-diethyl-7,8-difluoro-9-methoxy-5-methyldeca-2,4,6,8-tetraenoxy]oxane
CID 143889465

Frequently Asked Questions

What is the IUPAC name of 5-[(2E,4E,6Z,8Z)-2,6-diethyl-7,8-difluoro-9-methoxy-5-methyldeca-2,4,6,8-tetraenoxy]-2-ethyloxane?
The IUPAC name of 5-[(2E,4E,6Z,8Z)-2,6-diethyl-7,8-difluoro-9-methoxy-5-methyldeca-2,4,6,8-tetraenoxy]-2-ethyloxane (CID 143889593) is 5-[(2E,4E,6Z,8Z)-2,6-diethyl-7,8-difluoro-9-methoxy-5-methyldeca-2,4,6,8-tetraenoxy]-2-ethyloxane.
What is the SMILES notation for 5-[(2E,4E,6Z,8Z)-2,6-diethyl-7,8-difluoro-9-methoxy-5-methyldeca-2,4,6,8-tetraenoxy]-2-ethyloxane?
The canonical SMILES for 5-[(2E,4E,6Z,8Z)-2,6-diethyl-7,8-difluoro-9-methoxy-5-methyldeca-2,4,6,8-tetraenoxy]-2-ethyloxane is CCC(=C(F)\C(F)=C(/C)OC)/C(C)=C/C=C(\CC)COC1CCC(CC)OC1.
What is the InChIKey of 5-[(2E,4E,6Z,8Z)-2,6-diethyl-7,8-difluoro-9-methoxy-5-methyldeca-2,4,6,8-tetraenoxy]-2-ethyloxane?
The InChIKey is DLGJEARFQPKDMF-QQUXLZLVSA-N. The full InChI is InChI=1S/C23H36F2O3/c1-7-18(14-27-20-13-12-19(8-2)28-15-20)11-10-16(4)21(9-3)23(25)22(24)17(5)26-6/h10-11,19-20H,7-9,12-15H2,1-6H3/b16-10+,18-11+,22-17-,23-21-.
What are the key properties of 5-[(2E,4E,6Z,8Z)-2,6-diethyl-7,8-difluoro-9-methoxy-5-methyldeca-2,4,6,8-tetraenoxy]-2-ethyloxane?
5-[(2E,4E,6Z,8Z)-2,6-diethyl-7,8-difluoro-9-methoxy-5-methyldeca-2,4,6,8-tetraenoxy]-2-ethyloxane has a molecular weight of 398.53 g/mol, XLogP of 6.72, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2E,4E,6Z,8Z)-2,6-diethyl-7,8-difluoro-9-methoxy-5-methyldeca-2,4,6,8-tetraenoxy]-2-ethyloxane is sourced from PubChem (CID 143889593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).