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

C25H40F2O3 — CID 143889465

IUPAC2-butyl-5-[(2E,4E,6Z,8Z)-2,6-diethyl-7,8-difluoro-9-methoxy-5-methyldeca-2,4,6,8-tetraenoxy]oxane
SMILESCCCCC1CCC(OC/C(=C/C=C(C)/C(CC)=C(F)/C(F)=C(\C)OC)CC)CO1
InChIInChI=1S/C25H40F2O3/c1-7-10-11-21-14-15-22(17-30-21)29-16-20(8-2)13-12-18(4)23(9-3)25(27)24(26)19(5)28-6/h12-13,21-22H,7-11,14-17H2,1-6H3/b18-12+,20-13+,24-19-,25-23-
InChIKeyZBXPWSATPATHSQ-AQDSEVJKSA-N
MW426.59 g/mol
LogP7.50
Rot. Bonds12

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

2-butyl-5-[(2E,4E,6Z,8Z)-2,6-diethyl-7,8-difluoro-9-methoxy-5-methyldeca-2,4,6,8-tetraenoxy]oxane (PubChem CID 143889465) has the molecular formula C25H40F2O3 and a molecular weight of 426.59 g/mol. Its IUPAC name is 2-butyl-5-[(2E,4E,6Z,8Z)-2,6-diethyl-7,8-difluoro-9-methoxy-5-methyldeca-2,4,6,8-tetraenoxy]oxane.

Molecular Properties

Compound Name2-butyl-5-[(2E,4E,6Z,8Z)-2,6-diethyl-7,8-difluoro-9-methoxy-5-methyldeca-2,4,6,8-tetraenoxy]oxane
PubChem CID143889465
Molecular FormulaC25H40F2O3
Molecular Weight426.59 g/mol
Exact Mass426.29
IUPAC Name2-butyl-5-[(2E,4E,6Z,8Z)-2,6-diethyl-7,8-difluoro-9-methoxy-5-methyldeca-2,4,6,8-tetraenoxy]oxane
SMILESCCCCC1CCC(OC/C(=C/C=C(C)/C(CC)=C(F)/C(F)=C(\C)OC)CC)CO1
InChIInChI=1S/C25H40F2O3/c1-7-10-11-21-14-15-22(17-30-21)29-16-20(8-2)13-12-18(4)23(9-3)25(27)24(26)19(5)28-6/h12-13,21-22H,7-11,14-17H2,1-6H3/b18-12+,20-13+,24-19-,25-23-
InChIKeyZBXPWSATPATHSQ-AQDSEVJKSA-N
XLogP7.50
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.59
LogP ≤ 57.50
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'}

Analyze 2-butyl-5-[(2E,4E,6Z,8Z)-2,6-diethyl-7,8-difluoro-9-methoxy-5-methyldeca-2,4,6,8-tetraenoxy]oxane with MolForge

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Launch Full Analysis

Related Compounds

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
2-(4-ethenylcyclohexyl)-5-[(2Z,4Z)-2-ethyl-3,4-difluoro-5-methoxyhexa-2,4-dienoxy]oxane
CID 143889343
5-[(2E,4E,6Z,8Z)-2,6-diethyl-7,8-difluoro-9-methoxy-5-methyldeca-2,4,6,8-tetraenoxy]-2-ethyloxane
CID 143889593
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
2-(4-but-3-enylcyclohexyl)-5-[(2Z,4Z)-2-ethyl-3,4-difluoro-5-methoxyhexa-2,4-dienoxy]oxane
CID 143889256
5-[[4-(2,3-Difluoro-4-methoxycyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl]methoxy]-2-ethyloxane
CID 143889297

Frequently Asked Questions

What is the IUPAC name of 2-butyl-5-[(2E,4E,6Z,8Z)-2,6-diethyl-7,8-difluoro-9-methoxy-5-methyldeca-2,4,6,8-tetraenoxy]oxane?
The IUPAC name of 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) is 2-butyl-5-[(2E,4E,6Z,8Z)-2,6-diethyl-7,8-difluoro-9-methoxy-5-methyldeca-2,4,6,8-tetraenoxy]oxane.
What is the SMILES notation for 2-butyl-5-[(2E,4E,6Z,8Z)-2,6-diethyl-7,8-difluoro-9-methoxy-5-methyldeca-2,4,6,8-tetraenoxy]oxane?
The canonical SMILES for 2-butyl-5-[(2E,4E,6Z,8Z)-2,6-diethyl-7,8-difluoro-9-methoxy-5-methyldeca-2,4,6,8-tetraenoxy]oxane is CCCCC1CCC(OC/C(=C/C=C(C)/C(CC)=C(F)/C(F)=C(\C)OC)CC)CO1.
What is the InChIKey of 2-butyl-5-[(2E,4E,6Z,8Z)-2,6-diethyl-7,8-difluoro-9-methoxy-5-methyldeca-2,4,6,8-tetraenoxy]oxane?
The InChIKey is ZBXPWSATPATHSQ-AQDSEVJKSA-N. The full InChI is InChI=1S/C25H40F2O3/c1-7-10-11-21-14-15-22(17-30-21)29-16-20(8-2)13-12-18(4)23(9-3)25(27)24(26)19(5)28-6/h12-13,21-22H,7-11,14-17H2,1-6H3/b18-12+,20-13+,24-19-,25-23-.
What are the key properties of 2-butyl-5-[(2E,4E,6Z,8Z)-2,6-diethyl-7,8-difluoro-9-methoxy-5-methyldeca-2,4,6,8-tetraenoxy]oxane?
2-butyl-5-[(2E,4E,6Z,8Z)-2,6-diethyl-7,8-difluoro-9-methoxy-5-methyldeca-2,4,6,8-tetraenoxy]oxane has a molecular weight of 426.59 g/mol, XLogP of 7.50, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-5-[(2E,4E,6Z,8Z)-2,6-diethyl-7,8-difluoro-9-methoxy-5-methyldeca-2,4,6,8-tetraenoxy]oxane is sourced from PubChem (CID 143889465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).