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

C28H46F2O3 — CID 143889546

IUPAC5-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
SMILESC=CCCC1CCC(CO/C(=C/C=C(C)/C(CC)=C(F)/C(F)=C(\C)OC)CC)OC1.CCC
InChIInChI=1S/C25H38F2O3.C3H8/c1-7-10-11-20-13-15-22(29-16-20)17-30-21(8-2)14-12-18(4)23(9-3)25(27)24(26)19(5)28-6;1-3-2/h7,12,14,20,22H,1,8-11,13,15-17H2,2-6H3;3H2,1-2H3/b18-12+,21-14+,24-19-,25-23-;
InChIKeyKKEXBUJTOARXGM-TWBKNPILSA-N
MW468.67 g/mol
LogP8.90
Rot. Bonds12

About 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

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 (PubChem CID 143889546) has the molecular formula C28H46F2O3 and a molecular weight of 468.67 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-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
PubChem CID143889546
Molecular FormulaC28H46F2O3
Molecular Weight468.67 g/mol
Exact Mass468.34
IUPAC Name5-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
SMILESC=CCCC1CCC(CO/C(=C/C=C(C)/C(CC)=C(F)/C(F)=C(\C)OC)CC)OC1.CCC
InChIInChI=1S/C25H38F2O3.C3H8/c1-7-10-11-20-13-15-22(29-16-20)17-30-21(8-2)14-12-18(4)23(9-3)25(27)24(26)19(5)28-6;1-3-2/h7,12,14,20,22H,1,8-11,13,15-17H2,2-6H3;3H2,1-2H3/b18-12+,21-14+,24-19-,25-23-;
InChIKeyKKEXBUJTOARXGM-TWBKNPILSA-N
XLogP8.90
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.67
LogP ≤ 58.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

2-ethenyl-5-[[(3E,5E,7Z,9Z)-7-ethyl-8,9-difluoro-10-methoxy-6-methylundeca-3,5,7,9-tetraen-3-yl]oxymethyl]oxane
CID 143889646
2-[[(2Z,4Z)-3,4-difluoro-5-methoxyhexa-2,4-dien-2-yl]oxymethyl]-5-(4-pentylcyclohexyl)oxane
CID 143889349
5-[4-[[(2Z,4Z)-3,4-difluoro-5-methoxyhexa-2,4-dien-2-yl]oxymethyl]cyclohexyl]-2-ethyloxane
CID 143889724
5-[4-[[(3Z,5Z)-4,5-difluoro-6-methoxyhepta-3,5-dien-3-yl]oxymethyl]cyclohexyl]-2-ethenyloxane
CID 143889373
5-(4-butylcyclohexyl)-2-[[(2Z,4Z)-3,4-difluoro-5-methoxyhepta-2,4-dien-2-yl]oxymethyl]oxane
CID 143889647
5-[4-[[(3Z,5Z)-4,5-difluoro-6-methoxyhepta-3,5-dien-3-yl]oxymethyl]cyclohexyl]-2-ethyloxane;ethane
CID 143889332
5-butyl-2-[[(6Z,8Z)-7,8-difluoro-9-methoxy-5,6-dimethyldeca-6,8-dien-2-yl]oxymethyl]oxane;ethane
CID 143889761
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-[[(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)-7,8-difluoro-9-methoxy-5,6-dimethyldeca-6,8-dien-2-yl]oxymethyl]oxane;ethane;propane
CID 143889482
2-[(2Z,4Z)-2-ethyl-3,4-difluoro-5-methoxyhexa-2,4-dienoxy]-5-(4-propylcyclohexyl)oxane;propane
CID 143889653
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-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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CCCC1CCC(CO/C(=C/C=C(C)/C(CC)=C(F)/C(F)=C(\C)OC)CC)OC1.CCC.
What is the InChIKey of 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?
The InChIKey is KKEXBUJTOARXGM-TWBKNPILSA-N. The full InChI is InChI=1S/C25H38F2O3.C3H8/c1-7-10-11-20-13-15-22(29-16-20)17-30-21(8-2)14-12-18(4)23(9-3)25(27)24(26)19(5)28-6;1-3-2/h7,12,14,20,22H,1,8-11,13,15-17H2,2-6H3;3H2,1-2H3/b18-12+,21-14+,24-19-,25-23-;.
What are the key properties of 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?
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 has a molecular weight of 468.67 g/mol, XLogP of 8.90, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 143889546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).