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

C24H38F2O3 — CID 143889291

IUPAC2-[[(3E,5E,7Z,9Z)-7-ethyl-8,9-difluoro-10-methoxy-6-methylundeca-3,5,7,9-tetraen-3-yl]oxymethyl]-5-propyloxane
SMILESCCCC1CCC(CO/C(=C/C=C(C)/C(CC)=C(F)/C(F)=C(\C)OC)CC)OC1
InChIInChI=1S/C24H38F2O3/c1-7-10-19-12-14-21(28-15-19)16-29-20(8-2)13-11-17(4)22(9-3)24(26)23(25)18(5)27-6/h11,13,19,21H,7-10,12,14-16H2,1-6H3/b17-11+,20-13+,23-18-,24-22-
InChIKeyDBDGBABPYIGDED-HYWHBYNQSA-N
MW412.56 g/mol
LogP7.32
Rot. Bonds11

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

2-[[(3E,5E,7Z,9Z)-7-ethyl-8,9-difluoro-10-methoxy-6-methylundeca-3,5,7,9-tetraen-3-yl]oxymethyl]-5-propyloxane (PubChem CID 143889291) has the molecular formula C24H38F2O3 and a molecular weight of 412.56 g/mol. Its IUPAC name is 2-[[(3E,5E,7Z,9Z)-7-ethyl-8,9-difluoro-10-methoxy-6-methylundeca-3,5,7,9-tetraen-3-yl]oxymethyl]-5-propyloxane.

Molecular Properties

Compound Name2-[[(3E,5E,7Z,9Z)-7-ethyl-8,9-difluoro-10-methoxy-6-methylundeca-3,5,7,9-tetraen-3-yl]oxymethyl]-5-propyloxane
PubChem CID143889291
Molecular FormulaC24H38F2O3
Molecular Weight412.56 g/mol
Exact Mass412.28
IUPAC Name2-[[(3E,5E,7Z,9Z)-7-ethyl-8,9-difluoro-10-methoxy-6-methylundeca-3,5,7,9-tetraen-3-yl]oxymethyl]-5-propyloxane
SMILESCCCC1CCC(CO/C(=C/C=C(C)/C(CC)=C(F)/C(F)=C(\C)OC)CC)OC1
InChIInChI=1S/C24H38F2O3/c1-7-10-19-12-14-21(28-15-19)16-29-20(8-2)13-11-17(4)22(9-3)24(26)23(25)18(5)27-6/h11,13,19,21H,7-10,12,14-16H2,1-6H3/b17-11+,20-13+,23-18-,24-22-
InChIKeyDBDGBABPYIGDED-HYWHBYNQSA-N
XLogP7.32
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.56
LogP ≤ 57.32
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-[[(3E,5E,7Z,9Z)-7-ethyl-8,9-difluoro-10-methoxy-6-methylundeca-3,5,7,9-tetraen-3-yl]oxymethyl]-5-propyloxane 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
2-[2-(4-Ethoxy-5,5,6,6-tetrafluorocyclohexa-1,3-dien-1-yl)ethyl]-5-(4-pentylcyclohexyl)oxane
CID 121476292
2-[2-(4-Ethoxy-5,5,6,6-tetrafluorocyclohexa-1,3-dien-1-yl)ethyl]-5-(4-methylcyclohexyl)oxane
CID 121478627
5-(4-Ethoxy-5,6-difluorocyclohexa-1,3-dien-1-yl)-2-(4-propylcyclohexyl)oxane
CID 137398085
5-Cyclohexyl-2-[2-(4-ethoxy-5,5,6,6-tetrafluorocyclohexa-1,3-dien-1-yl)ethyl]oxane
CID 137537687
2-[2-(4-Ethoxy-5,5,6,6-tetrafluorocyclohexa-1,3-dien-1-yl)ethyl]-5-methyloxane
CID 137537813
(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

Frequently Asked Questions

What is the IUPAC name of 2-[[(3E,5E,7Z,9Z)-7-ethyl-8,9-difluoro-10-methoxy-6-methylundeca-3,5,7,9-tetraen-3-yl]oxymethyl]-5-propyloxane?
The IUPAC name of 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) is 2-[[(3E,5E,7Z,9Z)-7-ethyl-8,9-difluoro-10-methoxy-6-methylundeca-3,5,7,9-tetraen-3-yl]oxymethyl]-5-propyloxane.
What is the SMILES notation for 2-[[(3E,5E,7Z,9Z)-7-ethyl-8,9-difluoro-10-methoxy-6-methylundeca-3,5,7,9-tetraen-3-yl]oxymethyl]-5-propyloxane?
The canonical SMILES for 2-[[(3E,5E,7Z,9Z)-7-ethyl-8,9-difluoro-10-methoxy-6-methylundeca-3,5,7,9-tetraen-3-yl]oxymethyl]-5-propyloxane is CCCC1CCC(CO/C(=C/C=C(C)/C(CC)=C(F)/C(F)=C(\C)OC)CC)OC1.
What is the InChIKey of 2-[[(3E,5E,7Z,9Z)-7-ethyl-8,9-difluoro-10-methoxy-6-methylundeca-3,5,7,9-tetraen-3-yl]oxymethyl]-5-propyloxane?
The InChIKey is DBDGBABPYIGDED-HYWHBYNQSA-N. The full InChI is InChI=1S/C24H38F2O3/c1-7-10-19-12-14-21(28-15-19)16-29-20(8-2)13-11-17(4)22(9-3)24(26)23(25)18(5)27-6/h11,13,19,21H,7-10,12,14-16H2,1-6H3/b17-11+,20-13+,23-18-,24-22-.
What are the key properties of 2-[[(3E,5E,7Z,9Z)-7-ethyl-8,9-difluoro-10-methoxy-6-methylundeca-3,5,7,9-tetraen-3-yl]oxymethyl]-5-propyloxane?
2-[[(3E,5E,7Z,9Z)-7-ethyl-8,9-difluoro-10-methoxy-6-methylundeca-3,5,7,9-tetraen-3-yl]oxymethyl]-5-propyloxane has a molecular weight of 412.56 g/mol, XLogP of 7.32, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3E,5E,7Z,9Z)-7-ethyl-8,9-difluoro-10-methoxy-6-methylundeca-3,5,7,9-tetraen-3-yl]oxymethyl]-5-propyloxane is sourced from PubChem (CID 143889291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).