5-ethyl-2-[[(3E,5E,7Z,9Z)-7-ethyl-8,9-difluoro-10-methoxy-6-methylundeca-3,5,7,9-tetraen-3-yl]oxymethyl]oxane

C23H36F2O3 — CID 143889311

IUPAC5-ethyl-2-[[(3E,5E,7Z,9Z)-7-ethyl-8,9-difluoro-10-methoxy-6-methylundeca-3,5,7,9-tetraen-3-yl]oxymethyl]oxane
SMILESCCC(=C(F)\C(F)=C(/C)OC)/C(C)=C/C=C(\CC)OCC1CCC(CC)CO1
InChIInChI=1S/C23H36F2O3/c1-7-18-11-13-20(27-14-18)15-28-19(8-2)12-10-16(4)21(9-3)23(25)22(24)17(5)26-6/h10,12,18,20H,7-9,11,13-15H2,1-6H3/b16-10+,19-12+,22-17-,23-21-
InChIKeyJMSZNRNTDDIWEJ-IAAFSOQVSA-N
MW398.53 g/mol
LogP6.93
Rot. Bonds10

About 5-ethyl-2-[[(3E,5E,7Z,9Z)-7-ethyl-8,9-difluoro-10-methoxy-6-methylundeca-3,5,7,9-tetraen-3-yl]oxymethyl]oxane

5-ethyl-2-[[(3E,5E,7Z,9Z)-7-ethyl-8,9-difluoro-10-methoxy-6-methylundeca-3,5,7,9-tetraen-3-yl]oxymethyl]oxane (PubChem CID 143889311) has the molecular formula C23H36F2O3 and a molecular weight of 398.53 g/mol. Its IUPAC name is 5-ethyl-2-[[(3E,5E,7Z,9Z)-7-ethyl-8,9-difluoro-10-methoxy-6-methylundeca-3,5,7,9-tetraen-3-yl]oxymethyl]oxane.

Molecular Properties

Compound Name5-ethyl-2-[[(3E,5E,7Z,9Z)-7-ethyl-8,9-difluoro-10-methoxy-6-methylundeca-3,5,7,9-tetraen-3-yl]oxymethyl]oxane
PubChem CID143889311
Molecular FormulaC23H36F2O3
Molecular Weight398.53 g/mol
Exact Mass398.26
IUPAC Name5-ethyl-2-[[(3E,5E,7Z,9Z)-7-ethyl-8,9-difluoro-10-methoxy-6-methylundeca-3,5,7,9-tetraen-3-yl]oxymethyl]oxane
SMILESCCC(=C(F)\C(F)=C(/C)OC)/C(C)=C/C=C(\CC)OCC1CCC(CC)CO1
InChIInChI=1S/C23H36F2O3/c1-7-18-11-13-20(27-14-18)15-28-19(8-2)12-10-16(4)21(9-3)23(25)22(24)17(5)26-6/h10,12,18,20H,7-9,11,13-15H2,1-6H3/b16-10+,19-12+,22-17-,23-21-
InChIKeyJMSZNRNTDDIWEJ-IAAFSOQVSA-N
XLogP6.93
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.53
LogP ≤ 56.93
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-ethyl-2-[[(3E,5E,7Z,9Z)-7-ethyl-8,9-difluoro-10-methoxy-6-methylundeca-3,5,7,9-tetraen-3-yl]oxymethyl]oxane with MolForge

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Related Compounds

(3S,5R)-3-butyl-1-ethoxy-5-ethyl-2-[(4R)-4-fluorocyclohexen-1-yl]cyclohexene
CID 118018547
2-[2-(4-Ethoxy-5,5,6,6-tetrafluorocyclohexa-1,3-dien-1-yl)ethyl]-5-propyloxane
CID 121476191
5-(4-Ethoxy-5,6-difluorocyclohexa-1,3-dien-1-yl)-2-(4-propylcyclohexyl)oxane
CID 137398085
(6E)-3-(4,7-dimethyldecan-3-yloxy)-6-(2-ethoxyprop-2-enylidene)-1,2-difluoro-4-methyl-5-methylidenecyclohexa-1,3-diene
CID 143810784
2-[[4-[(3Z,5Z)-4,5-difluoro-6-methoxyhepta-3,5-dien-3-yl]cyclohexa-1,3-dien-1-yl]oxymethyl]-5-propyloxane
CID 143889224
5-butyl-2-[[(3E,5E,7Z,9Z)-7-ethyl-8,9-difluoro-10-methoxy-6-methylundeca-3,5,7,9-tetraen-3-yl]oxymethyl]oxane
CID 143889244
2-[[(6Z,8Z)-6-ethyl-7,8-difluoro-9-methoxy-5-methyldeca-6,8-dien-2-yl]oxymethyl]-5-[(E)-prop-1-enyl]oxane
CID 143889250
5-but-3-enyl-2-[[(6Z,8Z)-6-ethyl-7,8-difluoro-9-methoxy-5-methyldeca-6,8-dien-2-yl]oxymethyl]oxane
CID 143889258
2-[5-(2,3-Difluoro-4-methoxycyclohexa-1,3-dien-1-yl)hexan-2-yloxymethyl]-5-pentyloxane
CID 143889260
2-[5-(2,3-Difluoro-4-methoxycyclohexa-1,3-dien-1-yl)hexan-2-yloxymethyl]-5-propyloxane
CID 143889283
2-[[(3E,5E,7Z,9Z)-7-ethyl-8,9-difluoro-10-methoxy-6-methylundeca-3,5,7,9-tetraen-3-yl]oxymethyl]-5-propyloxane
CID 143889291
2-butyl-5-[(6Z,8Z)-6-ethyl-7,8-difluoro-9-methoxy-2,5-dimethyldeca-6,8-dienoxy]oxane
CID 143889305

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-2-[[(3E,5E,7Z,9Z)-7-ethyl-8,9-difluoro-10-methoxy-6-methylundeca-3,5,7,9-tetraen-3-yl]oxymethyl]oxane?
The IUPAC name of 5-ethyl-2-[[(3E,5E,7Z,9Z)-7-ethyl-8,9-difluoro-10-methoxy-6-methylundeca-3,5,7,9-tetraen-3-yl]oxymethyl]oxane (CID 143889311) is 5-ethyl-2-[[(3E,5E,7Z,9Z)-7-ethyl-8,9-difluoro-10-methoxy-6-methylundeca-3,5,7,9-tetraen-3-yl]oxymethyl]oxane.
What is the SMILES notation for 5-ethyl-2-[[(3E,5E,7Z,9Z)-7-ethyl-8,9-difluoro-10-methoxy-6-methylundeca-3,5,7,9-tetraen-3-yl]oxymethyl]oxane?
The canonical SMILES for 5-ethyl-2-[[(3E,5E,7Z,9Z)-7-ethyl-8,9-difluoro-10-methoxy-6-methylundeca-3,5,7,9-tetraen-3-yl]oxymethyl]oxane is CCC(=C(F)\C(F)=C(/C)OC)/C(C)=C/C=C(\CC)OCC1CCC(CC)CO1.
What is the InChIKey of 5-ethyl-2-[[(3E,5E,7Z,9Z)-7-ethyl-8,9-difluoro-10-methoxy-6-methylundeca-3,5,7,9-tetraen-3-yl]oxymethyl]oxane?
The InChIKey is JMSZNRNTDDIWEJ-IAAFSOQVSA-N. The full InChI is InChI=1S/C23H36F2O3/c1-7-18-11-13-20(27-14-18)15-28-19(8-2)12-10-16(4)21(9-3)23(25)22(24)17(5)26-6/h10,12,18,20H,7-9,11,13-15H2,1-6H3/b16-10+,19-12+,22-17-,23-21-.
What are the key properties of 5-ethyl-2-[[(3E,5E,7Z,9Z)-7-ethyl-8,9-difluoro-10-methoxy-6-methylundeca-3,5,7,9-tetraen-3-yl]oxymethyl]oxane?
5-ethyl-2-[[(3E,5E,7Z,9Z)-7-ethyl-8,9-difluoro-10-methoxy-6-methylundeca-3,5,7,9-tetraen-3-yl]oxymethyl]oxane has a molecular weight of 398.53 g/mol, XLogP of 6.93, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-2-[[(3E,5E,7Z,9Z)-7-ethyl-8,9-difluoro-10-methoxy-6-methylundeca-3,5,7,9-tetraen-3-yl]oxymethyl]oxane is sourced from PubChem (CID 143889311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).