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

C28H54F2O3 — CID 143889482

IUPAC2-butyl-5-[[(6Z,8Z)-7,8-difluoro-9-methoxy-5,6-dimethyldeca-6,8-dien-2-yl]oxymethyl]oxane;ethane;propane
SMILESCC.CCC.CCCCC1CCC(COC(C)CCC(C)/C(C)=C(F)/C(F)=C(\C)OC)CO1
InChIInChI=1S/C23H40F2O3.C3H8.C2H6/c1-7-8-9-21-13-12-20(15-28-21)14-27-17(3)11-10-16(2)18(4)22(24)23(25)19(5)26-6;1-3-2;1-2/h16-17,20-21H,7-15H2,1-6H3;3H2,1-2H3;1-2H3/b22-18-,23-19-;;
InChIKeyYIRHQXQAXARTAV-SWSFOZEASA-N
MW476.73 g/mol
LogP9.33
Rot. Bonds12

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

2-butyl-5-[[(6Z,8Z)-7,8-difluoro-9-methoxy-5,6-dimethyldeca-6,8-dien-2-yl]oxymethyl]oxane;ethane;propane (PubChem CID 143889482) has the molecular formula C28H54F2O3 and a molecular weight of 476.73 g/mol. Its IUPAC name is 2-butyl-5-[[(6Z,8Z)-7,8-difluoro-9-methoxy-5,6-dimethyldeca-6,8-dien-2-yl]oxymethyl]oxane;ethane;propane.

Molecular Properties

Compound Name2-butyl-5-[[(6Z,8Z)-7,8-difluoro-9-methoxy-5,6-dimethyldeca-6,8-dien-2-yl]oxymethyl]oxane;ethane;propane
PubChem CID143889482
Molecular FormulaC28H54F2O3
Molecular Weight476.73 g/mol
Exact Mass476.40
IUPAC Name2-butyl-5-[[(6Z,8Z)-7,8-difluoro-9-methoxy-5,6-dimethyldeca-6,8-dien-2-yl]oxymethyl]oxane;ethane;propane
SMILESCC.CCC.CCCCC1CCC(COC(C)CCC(C)/C(C)=C(F)/C(F)=C(\C)OC)CO1
InChIInChI=1S/C23H40F2O3.C3H8.C2H6/c1-7-8-9-21-13-12-20(15-28-21)14-27-17(3)11-10-16(2)18(4)22(24)23(25)19(5)26-6;1-3-2;1-2/h16-17,20-21H,7-15H2,1-6H3;3H2,1-2H3;1-2H3/b22-18-,23-19-;;
InChIKeyYIRHQXQAXARTAV-SWSFOZEASA-N
XLogP9.33
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.73
LogP ≤ 59.33
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-[[(6Z,8Z)-7,8-difluoro-9-methoxy-5,6-dimethyldeca-6,8-dien-2-yl]oxymethyl]oxane;ethane;propane with MolForge

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Related Compounds

5-butyl-2-[[(6Z,8Z)-7,8-difluoro-9-methoxy-5,6-dimethyldeca-6,8-dien-2-yl]oxymethyl]oxane;ethane
CID 143889761
5-[[(6Z,8Z)-6-ethyl-7,8-difluoro-9-methoxy-5-methyldeca-6,8-dien-2-yl]oxymethyl]-2-propyloxane
CID 143889241
2-butyl-5-[(6Z,8Z)-6-ethyl-7,8-difluoro-9-methoxy-2,5-dimethyldeca-6,8-dienoxy]oxane
CID 143889305
1-[1-[(3Z,5Z)-4,5-difluoro-6-methoxy-2,3-dimethylhepta-3,5-dienoxy]ethoxymethyl]-4-ethylcyclohexane;ethane
CID 143889397
2-[[(2Z,4Z)-3,4-difluoro-5-methoxyhexa-2,4-dien-2-yl]oxymethyl]-5-(4-pentylcyclohexyl)oxane
CID 143889349
1-butyl-4-[1-[(3Z,5Z)-3-ethyl-4,5-difluoro-6-methoxy-2-methylhepta-3,5-dienoxy]ethoxymethyl]cyclohexane
CID 143889259
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
5-butyl-2-[5-(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)hexan-2-yloxymethyl]oxane
CID 143889656
5-(4-butylcyclohexyl)-2-[[(2Z,4Z)-3,4-difluoro-5-methoxyhepta-2,4-dien-2-yl]oxymethyl]oxane
CID 143889647
5-[4-[(2Z,4Z)-2-ethyl-3,4-difluoro-5-methoxyhexa-2,4-dienoxy]cyclohexyl]-2-pentyloxane
CID 143889369
5-[4-[[(2Z,4Z)-3,4-difluoro-5-methoxyhexa-2,4-dien-2-yl]oxymethyl]cyclohexyl]-2-ethyloxane
CID 143889724
1-[2-[(3Z,5Z)-3-ethyl-4,5-difluoro-6-methoxy-2-methylhepta-3,5-dienoxy]propoxy]-4-propylcyclohexane;propane
CID 143889383

Frequently Asked Questions

What is the IUPAC name of 2-butyl-5-[[(6Z,8Z)-7,8-difluoro-9-methoxy-5,6-dimethyldeca-6,8-dien-2-yl]oxymethyl]oxane;ethane;propane?
The IUPAC name of 2-butyl-5-[[(6Z,8Z)-7,8-difluoro-9-methoxy-5,6-dimethyldeca-6,8-dien-2-yl]oxymethyl]oxane;ethane;propane (CID 143889482) is 2-butyl-5-[[(6Z,8Z)-7,8-difluoro-9-methoxy-5,6-dimethyldeca-6,8-dien-2-yl]oxymethyl]oxane;ethane;propane.
What is the SMILES notation for 2-butyl-5-[[(6Z,8Z)-7,8-difluoro-9-methoxy-5,6-dimethyldeca-6,8-dien-2-yl]oxymethyl]oxane;ethane;propane?
The canonical SMILES for 2-butyl-5-[[(6Z,8Z)-7,8-difluoro-9-methoxy-5,6-dimethyldeca-6,8-dien-2-yl]oxymethyl]oxane;ethane;propane is CC.CCC.CCCCC1CCC(COC(C)CCC(C)/C(C)=C(F)/C(F)=C(\C)OC)CO1.
What is the InChIKey of 2-butyl-5-[[(6Z,8Z)-7,8-difluoro-9-methoxy-5,6-dimethyldeca-6,8-dien-2-yl]oxymethyl]oxane;ethane;propane?
The InChIKey is YIRHQXQAXARTAV-SWSFOZEASA-N. The full InChI is InChI=1S/C23H40F2O3.C3H8.C2H6/c1-7-8-9-21-13-12-20(15-28-21)14-27-17(3)11-10-16(2)18(4)22(24)23(25)19(5)26-6;1-3-2;1-2/h16-17,20-21H,7-15H2,1-6H3;3H2,1-2H3;1-2H3/b22-18-,23-19-;;.
What are the key properties of 2-butyl-5-[[(6Z,8Z)-7,8-difluoro-9-methoxy-5,6-dimethyldeca-6,8-dien-2-yl]oxymethyl]oxane;ethane;propane?
2-butyl-5-[[(6Z,8Z)-7,8-difluoro-9-methoxy-5,6-dimethyldeca-6,8-dien-2-yl]oxymethyl]oxane;ethane;propane has a molecular weight of 476.73 g/mol, XLogP of 9.33, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-5-[[(6Z,8Z)-7,8-difluoro-9-methoxy-5,6-dimethyldeca-6,8-dien-2-yl]oxymethyl]oxane;ethane;propane is sourced from PubChem (CID 143889482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).