5-[[(6Z,8Z)-6-ethyl-7,8-difluoro-9-methoxy-5-methyldeca-6,8-dien-2-yl]oxymethyl]-2-propyloxane

C23H40F2O3 — CID 143889241

IUPAC5-[[(6Z,8Z)-6-ethyl-7,8-difluoro-9-methoxy-5-methyldeca-6,8-dien-2-yl]oxymethyl]-2-propyloxane
SMILESCCCC1CCC(COC(C)CCC(C)/C(CC)=C(F)/C(F)=C(\C)OC)CO1
InChIInChI=1S/C23H40F2O3/c1-7-9-20-13-12-19(15-28-20)14-27-17(4)11-10-16(3)21(8-2)23(25)22(24)18(5)26-6/h16-17,19-20H,7-15H2,1-6H3/b22-18-,23-21-
InChIKeyHTNJRTLTPQELFQ-ZFMSCQQDSA-N
MW402.57 g/mol
LogP6.88
Rot. Bonds12

About 5-[[(6Z,8Z)-6-ethyl-7,8-difluoro-9-methoxy-5-methyldeca-6,8-dien-2-yl]oxymethyl]-2-propyloxane

5-[[(6Z,8Z)-6-ethyl-7,8-difluoro-9-methoxy-5-methyldeca-6,8-dien-2-yl]oxymethyl]-2-propyloxane (PubChem CID 143889241) has the molecular formula C23H40F2O3 and a molecular weight of 402.57 g/mol. Its IUPAC name is 5-[[(6Z,8Z)-6-ethyl-7,8-difluoro-9-methoxy-5-methyldeca-6,8-dien-2-yl]oxymethyl]-2-propyloxane.

Molecular Properties

Compound Name5-[[(6Z,8Z)-6-ethyl-7,8-difluoro-9-methoxy-5-methyldeca-6,8-dien-2-yl]oxymethyl]-2-propyloxane
PubChem CID143889241
Molecular FormulaC23H40F2O3
Molecular Weight402.57 g/mol
Exact Mass402.29
IUPAC Name5-[[(6Z,8Z)-6-ethyl-7,8-difluoro-9-methoxy-5-methyldeca-6,8-dien-2-yl]oxymethyl]-2-propyloxane
SMILESCCCC1CCC(COC(C)CCC(C)/C(CC)=C(F)/C(F)=C(\C)OC)CO1
InChIInChI=1S/C23H40F2O3/c1-7-9-20-13-12-19(15-28-20)14-27-17(4)11-10-16(3)21(8-2)23(25)22(24)18(5)26-6/h16-17,19-20H,7-15H2,1-6H3/b22-18-,23-21-
InChIKeyHTNJRTLTPQELFQ-ZFMSCQQDSA-N
XLogP6.88
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.57
LogP ≤ 56.88
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

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-butyl-2-[[(6Z,8Z)-7,8-difluoro-9-methoxy-5,6-dimethyldeca-6,8-dien-2-yl]oxymethyl]oxane;ethane
CID 143889761
2-butyl-5-[(6Z,8Z)-6-ethyl-7,8-difluoro-9-methoxy-2,5-dimethyldeca-6,8-dienoxy]oxane
CID 143889305
1-butyl-4-[1-[(3Z,5Z)-3-ethyl-4,5-difluoro-6-methoxy-2-methylhepta-3,5-dienoxy]ethoxymethyl]cyclohexane
CID 143889259
1-[2-[(3Z,5Z)-3-ethyl-4,5-difluoro-6-methoxy-2-methylhepta-3,5-dienoxy]propoxy]-4-propylcyclohexane;propane
CID 143889383
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
5-[4-[[(2Z,4Z)-3,4-difluoro-5-methoxyhexa-2,4-dien-2-yl]oxymethyl]cyclohexyl]-2-ethyloxane
CID 143889724
2,5-dipropyloxane
CID 118909754
5-[4-[[(3Z,5Z)-4,5-difluoro-6-methoxyhepta-3,5-dien-3-yl]oxymethyl]cyclohexyl]-2-ethyloxane;ethane
CID 143889332
5-(4-butylcyclohexyl)-2-[[(2Z,4Z)-3,4-difluoro-5-methoxyhepta-2,4-dien-2-yl]oxymethyl]oxane
CID 143889647
1-[1-[(3Z,5Z)-4,5-difluoro-6-methoxy-2,3-dimethylhepta-3,5-dienoxy]ethoxymethyl]-4-ethylcyclohexane;ethane
CID 143889397

Frequently Asked Questions

What is the IUPAC name of 5-[[(6Z,8Z)-6-ethyl-7,8-difluoro-9-methoxy-5-methyldeca-6,8-dien-2-yl]oxymethyl]-2-propyloxane?
The IUPAC name of 5-[[(6Z,8Z)-6-ethyl-7,8-difluoro-9-methoxy-5-methyldeca-6,8-dien-2-yl]oxymethyl]-2-propyloxane (CID 143889241) is 5-[[(6Z,8Z)-6-ethyl-7,8-difluoro-9-methoxy-5-methyldeca-6,8-dien-2-yl]oxymethyl]-2-propyloxane.
What is the SMILES notation for 5-[[(6Z,8Z)-6-ethyl-7,8-difluoro-9-methoxy-5-methyldeca-6,8-dien-2-yl]oxymethyl]-2-propyloxane?
The canonical SMILES for 5-[[(6Z,8Z)-6-ethyl-7,8-difluoro-9-methoxy-5-methyldeca-6,8-dien-2-yl]oxymethyl]-2-propyloxane is CCCC1CCC(COC(C)CCC(C)/C(CC)=C(F)/C(F)=C(\C)OC)CO1.
What is the InChIKey of 5-[[(6Z,8Z)-6-ethyl-7,8-difluoro-9-methoxy-5-methyldeca-6,8-dien-2-yl]oxymethyl]-2-propyloxane?
The InChIKey is HTNJRTLTPQELFQ-ZFMSCQQDSA-N. The full InChI is InChI=1S/C23H40F2O3/c1-7-9-20-13-12-19(15-28-20)14-27-17(4)11-10-16(3)21(8-2)23(25)22(24)18(5)26-6/h16-17,19-20H,7-15H2,1-6H3/b22-18-,23-21-.
What are the key properties of 5-[[(6Z,8Z)-6-ethyl-7,8-difluoro-9-methoxy-5-methyldeca-6,8-dien-2-yl]oxymethyl]-2-propyloxane?
5-[[(6Z,8Z)-6-ethyl-7,8-difluoro-9-methoxy-5-methyldeca-6,8-dien-2-yl]oxymethyl]-2-propyloxane has a molecular weight of 402.57 g/mol, XLogP of 6.88, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(6Z,8Z)-6-ethyl-7,8-difluoro-9-methoxy-5-methyldeca-6,8-dien-2-yl]oxymethyl]-2-propyloxane is sourced from PubChem (CID 143889241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).