5-butyl-2-[[(6Z,8Z)-7,8-difluoro-9-methoxy-5,6-dimethyldeca-6,8-dien-2-yl]oxymethyl]oxane;ethane

C25H46F2O3 — CID 143889761

IUPAC5-butyl-2-[[(6Z,8Z)-7,8-difluoro-9-methoxy-5,6-dimethyldeca-6,8-dien-2-yl]oxymethyl]oxane;ethane
SMILESCC.CCCCC1CCC(COC(C)CCC(C)/C(C)=C(F)/C(F)=C(\C)OC)OC1
InChIInChI=1S/C23H40F2O3.C2H6/c1-7-8-9-20-12-13-21(28-14-20)15-27-17(3)11-10-16(2)18(4)22(24)23(25)19(5)26-6;1-2/h16-17,20-21H,7-15H2,1-6H3;1-2H3/b22-18-,23-19-;
InChIKeyJFASABFEABYFBH-WXHPZBCZSA-N
MW432.64 g/mol
LogP7.91
Rot. Bonds12

About 5-butyl-2-[[(6Z,8Z)-7,8-difluoro-9-methoxy-5,6-dimethyldeca-6,8-dien-2-yl]oxymethyl]oxane;ethane

5-butyl-2-[[(6Z,8Z)-7,8-difluoro-9-methoxy-5,6-dimethyldeca-6,8-dien-2-yl]oxymethyl]oxane;ethane (PubChem CID 143889761) has the molecular formula C25H46F2O3 and a molecular weight of 432.64 g/mol. Its IUPAC name is 5-butyl-2-[[(6Z,8Z)-7,8-difluoro-9-methoxy-5,6-dimethyldeca-6,8-dien-2-yl]oxymethyl]oxane;ethane.

Molecular Properties

Compound Name5-butyl-2-[[(6Z,8Z)-7,8-difluoro-9-methoxy-5,6-dimethyldeca-6,8-dien-2-yl]oxymethyl]oxane;ethane
PubChem CID143889761
Molecular FormulaC25H46F2O3
Molecular Weight432.64 g/mol
Exact Mass432.34
IUPAC Name5-butyl-2-[[(6Z,8Z)-7,8-difluoro-9-methoxy-5,6-dimethyldeca-6,8-dien-2-yl]oxymethyl]oxane;ethane
SMILESCC.CCCCC1CCC(COC(C)CCC(C)/C(C)=C(F)/C(F)=C(\C)OC)OC1
InChIInChI=1S/C23H40F2O3.C2H6/c1-7-8-9-20-12-13-21(28-14-20)15-27-17(3)11-10-16(2)18(4)22(24)23(25)19(5)26-6;1-2/h16-17,20-21H,7-15H2,1-6H3;1-2H3/b22-18-,23-19-;
InChIKeyJFASABFEABYFBH-WXHPZBCZSA-N
XLogP7.91
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.64
LogP ≤ 57.91
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 5-butyl-2-[[(6Z,8Z)-7,8-difluoro-9-methoxy-5,6-dimethyldeca-6,8-dien-2-yl]oxymethyl]oxane;ethane with MolForge

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Related Compounds

2-butyl-5-[[(6Z,8Z)-7,8-difluoro-9-methoxy-5,6-dimethyldeca-6,8-dien-2-yl]oxymethyl]oxane;ethane;propane
CID 143889482
5-[[(6Z,8Z)-6-ethyl-7,8-difluoro-9-methoxy-5-methyldeca-6,8-dien-2-yl]oxymethyl]-2-propyloxane
CID 143889241
5-butyl-2-[5-(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)hexan-2-yloxymethyl]oxane
CID 143889656
2-[[(2Z,4Z)-3,4-difluoro-5-methoxyhexa-2,4-dien-2-yl]oxymethyl]-5-(4-pentylcyclohexyl)oxane
CID 143889349
2-[[4-[(3Z,5Z)-4,5-difluoro-6-methoxyhepta-3,5-dien-3-yl]cyclohexa-1,3-dien-1-yl]oxymethyl]-5-pentyloxane
CID 143889740
2-butyl-5-[(6Z,8Z)-6-ethyl-7,8-difluoro-9-methoxy-2,5-dimethyldeca-6,8-dienoxy]oxane
CID 143889305
5-(4-butylcyclohexyl)-2-[[(2Z,4Z)-3,4-difluoro-5-methoxyhepta-2,4-dien-2-yl]oxymethyl]oxane
CID 143889647
1-butyl-4-[1-[(3Z,5Z)-3-ethyl-4,5-difluoro-6-methoxy-2-methylhepta-3,5-dienoxy]ethoxymethyl]cyclohexane
CID 143889259
1-[1-[(3Z,5Z)-4,5-difluoro-6-methoxy-2,3-dimethylhepta-3,5-dienoxy]ethoxymethyl]-4-ethylcyclohexane;ethane
CID 143889397
5-[4-[[(2Z,4Z)-3,4-difluoro-5-methoxyhexa-2,4-dien-2-yl]oxymethyl]cyclohexyl]-2-ethyloxane
CID 143889724
5-but-3-enyl-2-[[(3E,5E,7Z,9Z)-7-ethyl-8,9-difluoro-10-methoxy-6-methylundeca-3,5,7,9-tetraen-3-yl]oxymethyl]oxane;propane
CID 143889546
5-[4-[(2Z,4Z)-2-ethyl-3,4-difluoro-5-methoxyhexa-2,4-dienoxy]cyclohexyl]-2-pentyloxane
CID 143889369

Frequently Asked Questions

What is the IUPAC name of 5-butyl-2-[[(6Z,8Z)-7,8-difluoro-9-methoxy-5,6-dimethyldeca-6,8-dien-2-yl]oxymethyl]oxane;ethane?
The IUPAC name of 5-butyl-2-[[(6Z,8Z)-7,8-difluoro-9-methoxy-5,6-dimethyldeca-6,8-dien-2-yl]oxymethyl]oxane;ethane (CID 143889761) is 5-butyl-2-[[(6Z,8Z)-7,8-difluoro-9-methoxy-5,6-dimethyldeca-6,8-dien-2-yl]oxymethyl]oxane;ethane.
What is the SMILES notation for 5-butyl-2-[[(6Z,8Z)-7,8-difluoro-9-methoxy-5,6-dimethyldeca-6,8-dien-2-yl]oxymethyl]oxane;ethane?
The canonical SMILES for 5-butyl-2-[[(6Z,8Z)-7,8-difluoro-9-methoxy-5,6-dimethyldeca-6,8-dien-2-yl]oxymethyl]oxane;ethane is CC.CCCCC1CCC(COC(C)CCC(C)/C(C)=C(F)/C(F)=C(\C)OC)OC1.
What is the InChIKey of 5-butyl-2-[[(6Z,8Z)-7,8-difluoro-9-methoxy-5,6-dimethyldeca-6,8-dien-2-yl]oxymethyl]oxane;ethane?
The InChIKey is JFASABFEABYFBH-WXHPZBCZSA-N. The full InChI is InChI=1S/C23H40F2O3.C2H6/c1-7-8-9-20-12-13-21(28-14-20)15-27-17(3)11-10-16(2)18(4)22(24)23(25)19(5)26-6;1-2/h16-17,20-21H,7-15H2,1-6H3;1-2H3/b22-18-,23-19-;.
What are the key properties of 5-butyl-2-[[(6Z,8Z)-7,8-difluoro-9-methoxy-5,6-dimethyldeca-6,8-dien-2-yl]oxymethyl]oxane;ethane?
5-butyl-2-[[(6Z,8Z)-7,8-difluoro-9-methoxy-5,6-dimethyldeca-6,8-dien-2-yl]oxymethyl]oxane;ethane has a molecular weight of 432.64 g/mol, XLogP of 7.91, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-2-[[(6Z,8Z)-7,8-difluoro-9-methoxy-5,6-dimethyldeca-6,8-dien-2-yl]oxymethyl]oxane;ethane is sourced from PubChem (CID 143889761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).