2-[[(6Z,8Z)-6-ethyl-7,8-difluoro-9-methoxy-5-methyldeca-6,8-dien-2-yl]oxymethyl]-5-[(E)-prop-1-enyl]oxane

C23H38F2O3 — CID 143889250

IUPAC2-[[(6Z,8Z)-6-ethyl-7,8-difluoro-9-methoxy-5-methyldeca-6,8-dien-2-yl]oxymethyl]-5-[(E)-prop-1-enyl]oxane
SMILESC/C=C/C1CCC(COC(C)CCC(C)/C(CC)=C(F)/C(F)=C(\C)OC)OC1
InChIInChI=1S/C23H38F2O3/c1-7-9-19-12-13-20(28-14-19)15-27-17(4)11-10-16(3)21(8-2)23(25)22(24)18(5)26-6/h7,9,16-17,19-20H,8,10-15H2,1-6H3/b9-7+,22-18-,23-21-
InChIKeyXHNHLMWHYRFUGR-ZTBYKOANSA-N
MW400.55 g/mol
LogP6.66
Rot. Bonds11

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

2-[[(6Z,8Z)-6-ethyl-7,8-difluoro-9-methoxy-5-methyldeca-6,8-dien-2-yl]oxymethyl]-5-[(E)-prop-1-enyl]oxane (PubChem CID 143889250) has the molecular formula C23H38F2O3 and a molecular weight of 400.55 g/mol. Its IUPAC name is 2-[[(6Z,8Z)-6-ethyl-7,8-difluoro-9-methoxy-5-methyldeca-6,8-dien-2-yl]oxymethyl]-5-[(E)-prop-1-enyl]oxane.

Molecular Properties

Compound Name2-[[(6Z,8Z)-6-ethyl-7,8-difluoro-9-methoxy-5-methyldeca-6,8-dien-2-yl]oxymethyl]-5-[(E)-prop-1-enyl]oxane
PubChem CID143889250
Molecular FormulaC23H38F2O3
Molecular Weight400.55 g/mol
Exact Mass400.28
IUPAC Name2-[[(6Z,8Z)-6-ethyl-7,8-difluoro-9-methoxy-5-methyldeca-6,8-dien-2-yl]oxymethyl]-5-[(E)-prop-1-enyl]oxane
SMILESC/C=C/C1CCC(COC(C)CCC(C)/C(CC)=C(F)/C(F)=C(\C)OC)OC1
InChIInChI=1S/C23H38F2O3/c1-7-9-19-12-13-20(28-14-19)15-27-17(4)11-10-16(3)21(8-2)23(25)22(24)18(5)26-6/h7,9,16-17,19-20H,8,10-15H2,1-6H3/b9-7+,22-18-,23-21-
InChIKeyXHNHLMWHYRFUGR-ZTBYKOANSA-N
XLogP6.66
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.55
LogP ≤ 56.66
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-[[(6Z,8Z)-6-ethyl-7,8-difluoro-9-methoxy-5-methyldeca-6,8-dien-2-yl]oxymethyl]-5-[(E)-prop-1-enyl]oxane with MolForge

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Related Compounds

5-ethoxy-1,3-difluoro-2-[3-[4-[(Z,2S)-2-methyl-3-methylidenehept-4-enyl]cyclohexa-1,3-dien-1-yl]butan-2-yl]cyclohexene
CID 89277386
2-(4-But-3-enylcyclohexyl)-5-(4-ethoxy-5,5,6,6-tetrafluorocyclohexa-1,3-dien-1-yl)oxane
CID 121476258
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
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-[4-[[(3Z,5Z)-4,5-difluoro-6-methoxyhepta-3,5-dien-3-yl]oxymethyl]cyclohexyl]-5-ethenyloxane
CID 143889301
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 2-[[(6Z,8Z)-6-ethyl-7,8-difluoro-9-methoxy-5-methyldeca-6,8-dien-2-yl]oxymethyl]-5-[(E)-prop-1-enyl]oxane?
The IUPAC name of 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) is 2-[[(6Z,8Z)-6-ethyl-7,8-difluoro-9-methoxy-5-methyldeca-6,8-dien-2-yl]oxymethyl]-5-[(E)-prop-1-enyl]oxane.
What is the SMILES notation for 2-[[(6Z,8Z)-6-ethyl-7,8-difluoro-9-methoxy-5-methyldeca-6,8-dien-2-yl]oxymethyl]-5-[(E)-prop-1-enyl]oxane?
The canonical SMILES for 2-[[(6Z,8Z)-6-ethyl-7,8-difluoro-9-methoxy-5-methyldeca-6,8-dien-2-yl]oxymethyl]-5-[(E)-prop-1-enyl]oxane is C/C=C/C1CCC(COC(C)CCC(C)/C(CC)=C(F)/C(F)=C(\C)OC)OC1.
What is the InChIKey of 2-[[(6Z,8Z)-6-ethyl-7,8-difluoro-9-methoxy-5-methyldeca-6,8-dien-2-yl]oxymethyl]-5-[(E)-prop-1-enyl]oxane?
The InChIKey is XHNHLMWHYRFUGR-ZTBYKOANSA-N. The full InChI is InChI=1S/C23H38F2O3/c1-7-9-19-12-13-20(28-14-19)15-27-17(4)11-10-16(3)21(8-2)23(25)22(24)18(5)26-6/h7,9,16-17,19-20H,8,10-15H2,1-6H3/b9-7+,22-18-,23-21-.
What are the key properties of 2-[[(6Z,8Z)-6-ethyl-7,8-difluoro-9-methoxy-5-methyldeca-6,8-dien-2-yl]oxymethyl]-5-[(E)-prop-1-enyl]oxane?
2-[[(6Z,8Z)-6-ethyl-7,8-difluoro-9-methoxy-5-methyldeca-6,8-dien-2-yl]oxymethyl]-5-[(E)-prop-1-enyl]oxane has a molecular weight of 400.55 g/mol, XLogP of 6.66, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(6Z,8Z)-6-ethyl-7,8-difluoro-9-methoxy-5-methyldeca-6,8-dien-2-yl]oxymethyl]-5-[(E)-prop-1-enyl]oxane is sourced from PubChem (CID 143889250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).