2-[[(3E,5E,7Z,9Z)-7-ethyl-8,9-difluoro-10-methoxy-6-methylundeca-3,5,7,9-tetraen-3-yl]oxymethyl]-5-[(E)-prop-1-enyl]oxane

C24H36F2O3 — CID 143889313

IUPAC2-[[(3E,5E,7Z,9Z)-7-ethyl-8,9-difluoro-10-methoxy-6-methylundeca-3,5,7,9-tetraen-3-yl]oxymethyl]-5-[(E)-prop-1-enyl]oxane
SMILESC/C=C/C1CCC(CO/C(=C/C=C(C)/C(CC)=C(F)/C(F)=C(\C)OC)CC)OC1
InChIInChI=1S/C24H36F2O3/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/h7,10-11,13,19,21H,8-9,12,14-16H2,1-6H3/b10-7+,17-11+,20-13+,23-18-,24-22-
InChIKeyKXBQWSADWVRAGH-KOXDEOEXSA-N
MW410.55 g/mol
LogP7.10
Rot. Bonds10

About 2-[[(3E,5E,7Z,9Z)-7-ethyl-8,9-difluoro-10-methoxy-6-methylundeca-3,5,7,9-tetraen-3-yl]oxymethyl]-5-[(E)-prop-1-enyl]oxane

2-[[(3E,5E,7Z,9Z)-7-ethyl-8,9-difluoro-10-methoxy-6-methylundeca-3,5,7,9-tetraen-3-yl]oxymethyl]-5-[(E)-prop-1-enyl]oxane (PubChem CID 143889313) has the molecular formula C24H36F2O3 and a molecular weight of 410.55 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-[(E)-prop-1-enyl]oxane.

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-[(E)-prop-1-enyl]oxane
PubChem CID143889313
Molecular FormulaC24H36F2O3
Molecular Weight410.55 g/mol
Exact Mass410.26
IUPAC Name2-[[(3E,5E,7Z,9Z)-7-ethyl-8,9-difluoro-10-methoxy-6-methylundeca-3,5,7,9-tetraen-3-yl]oxymethyl]-5-[(E)-prop-1-enyl]oxane
SMILESC/C=C/C1CCC(CO/C(=C/C=C(C)/C(CC)=C(F)/C(F)=C(\C)OC)CC)OC1
InChIInChI=1S/C24H36F2O3/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/h7,10-11,13,19,21H,8-9,12,14-16H2,1-6H3/b10-7+,17-11+,20-13+,23-18-,24-22-
InChIKeyKXBQWSADWVRAGH-KOXDEOEXSA-N
XLogP7.10
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.55
LogP ≤ 57.10
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 2-[[(3E,5E,7Z,9Z)-7-ethyl-8,9-difluoro-10-methoxy-6-methylundeca-3,5,7,9-tetraen-3-yl]oxymethyl]-5-[(E)-prop-1-enyl]oxane with MolForge

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Related Compounds

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-[[(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
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
5-butyl-2-[[(6Z,8Z)-6-ethyl-7,8-difluoro-9-methoxy-5-methyldeca-6,8-dien-2-yl]oxymethyl]oxane
CID 143889390
2-[[(6Z,8Z)-6-ethyl-7,8-difluoro-9-methoxy-5-methyldeca-6,8-dien-2-yl]oxymethyl]-5-propyloxane
CID 143889466
2-but-3-enyl-5-[(6Z,8Z)-6-ethyl-7,8-difluoro-9-methoxy-2,5-dimethyldeca-6,8-dienoxy]oxane
CID 143889504
5-ethyl-2-[[(6Z,8Z)-6-ethyl-7,8-difluoro-9-methoxy-5-methyldeca-6,8-dien-2-yl]oxymethyl]oxane
CID 143889514
5-but-3-enyl-2-[[(3E,5E)-6-(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)hepta-3,5-dien-3-yl]oxymethyl]oxane
CID 143889563
5-ethenyl-2-[[(6Z,8Z)-6-ethyl-7,8-difluoro-9-methoxy-5-methyldeca-6,8-dien-2-yl]oxymethyl]oxane
CID 143889564

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-[(E)-prop-1-enyl]oxane?
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-[(E)-prop-1-enyl]oxane (CID 143889313) is 2-[[(3E,5E,7Z,9Z)-7-ethyl-8,9-difluoro-10-methoxy-6-methylundeca-3,5,7,9-tetraen-3-yl]oxymethyl]-5-[(E)-prop-1-enyl]oxane.
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-[(E)-prop-1-enyl]oxane?
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-[(E)-prop-1-enyl]oxane is C/C=C/C1CCC(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-[(E)-prop-1-enyl]oxane?
The InChIKey is KXBQWSADWVRAGH-KOXDEOEXSA-N. The full InChI is InChI=1S/C24H36F2O3/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/h7,10-11,13,19,21H,8-9,12,14-16H2,1-6H3/b10-7+,17-11+,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-[(E)-prop-1-enyl]oxane?
2-[[(3E,5E,7Z,9Z)-7-ethyl-8,9-difluoro-10-methoxy-6-methylundeca-3,5,7,9-tetraen-3-yl]oxymethyl]-5-[(E)-prop-1-enyl]oxane has a molecular weight of 410.55 g/mol, XLogP of 7.10, 10 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-[(E)-prop-1-enyl]oxane is sourced from PubChem (CID 143889313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).