5-but-3-enyl-2-[[(6Z,8Z)-6-ethyl-7,8-difluoro-9-methoxy-5-methyldeca-6,8-dien-2-yl]oxymethyl]oxane

C24H40F2O3 — CID 143889258

IUPAC5-but-3-enyl-2-[[(6Z,8Z)-6-ethyl-7,8-difluoro-9-methoxy-5-methyldeca-6,8-dien-2-yl]oxymethyl]oxane
SMILESC=CCCC1CCC(COC(C)CCC(C)/C(CC)=C(F)/C(F)=C(\C)OC)OC1
InChIInChI=1S/C24H40F2O3/c1-7-9-10-20-13-14-21(29-15-20)16-28-18(4)12-11-17(3)22(8-2)24(26)23(25)19(5)27-6/h7,17-18,20-21H,1,8-16H2,2-6H3/b23-19-,24-22-
InChIKeyNHZHXVDSKZVLSK-TVVONNRASA-N
MW414.58 g/mol
LogP7.05
Rot. Bonds13

About 5-but-3-enyl-2-[[(6Z,8Z)-6-ethyl-7,8-difluoro-9-methoxy-5-methyldeca-6,8-dien-2-yl]oxymethyl]oxane

5-but-3-enyl-2-[[(6Z,8Z)-6-ethyl-7,8-difluoro-9-methoxy-5-methyldeca-6,8-dien-2-yl]oxymethyl]oxane (PubChem CID 143889258) has the molecular formula C24H40F2O3 and a molecular weight of 414.58 g/mol. Its IUPAC name is 5-but-3-enyl-2-[[(6Z,8Z)-6-ethyl-7,8-difluoro-9-methoxy-5-methyldeca-6,8-dien-2-yl]oxymethyl]oxane.

Molecular Properties

Compound Name5-but-3-enyl-2-[[(6Z,8Z)-6-ethyl-7,8-difluoro-9-methoxy-5-methyldeca-6,8-dien-2-yl]oxymethyl]oxane
PubChem CID143889258
Molecular FormulaC24H40F2O3
Molecular Weight414.58 g/mol
Exact Mass414.29
IUPAC Name5-but-3-enyl-2-[[(6Z,8Z)-6-ethyl-7,8-difluoro-9-methoxy-5-methyldeca-6,8-dien-2-yl]oxymethyl]oxane
SMILESC=CCCC1CCC(COC(C)CCC(C)/C(CC)=C(F)/C(F)=C(\C)OC)OC1
InChIInChI=1S/C24H40F2O3/c1-7-9-10-20-13-14-21(29-15-20)16-28-18(4)12-11-17(3)22(8-2)24(26)23(25)19(5)27-6/h7,17-18,20-21H,1,8-16H2,2-6H3/b23-19-,24-22-
InChIKeyNHZHXVDSKZVLSK-TVVONNRASA-N
XLogP7.05
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.58
LogP ≤ 57.05
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'}

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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-(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
2,3-Difluoro-1-methoxy-4-(5,6,9-trimethyldodec-10-en-2-yl)cyclohexa-1,3-diene
CID 142370465
(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
2-[5-(2,3-Difluoro-4-methoxycyclohexa-1,3-dien-1-yl)hexan-2-yloxymethyl]-5-pentyloxane
CID 143889260
2-ethenyl-5-[[(6Z,8Z)-6-ethyl-7,8-difluoro-9-methoxy-5-methyldeca-6,8-dien-2-yl]oxymethyl]oxane
CID 143889269
2-[5-(2,3-Difluoro-4-methoxycyclohexa-1,3-dien-1-yl)hexan-2-yloxymethyl]-5-propyloxane
CID 143889283

Frequently Asked Questions

What is the IUPAC name of 5-but-3-enyl-2-[[(6Z,8Z)-6-ethyl-7,8-difluoro-9-methoxy-5-methyldeca-6,8-dien-2-yl]oxymethyl]oxane?
The IUPAC name of 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) is 5-but-3-enyl-2-[[(6Z,8Z)-6-ethyl-7,8-difluoro-9-methoxy-5-methyldeca-6,8-dien-2-yl]oxymethyl]oxane.
What is the SMILES notation for 5-but-3-enyl-2-[[(6Z,8Z)-6-ethyl-7,8-difluoro-9-methoxy-5-methyldeca-6,8-dien-2-yl]oxymethyl]oxane?
The canonical SMILES for 5-but-3-enyl-2-[[(6Z,8Z)-6-ethyl-7,8-difluoro-9-methoxy-5-methyldeca-6,8-dien-2-yl]oxymethyl]oxane is C=CCCC1CCC(COC(C)CCC(C)/C(CC)=C(F)/C(F)=C(\C)OC)OC1.
What is the InChIKey of 5-but-3-enyl-2-[[(6Z,8Z)-6-ethyl-7,8-difluoro-9-methoxy-5-methyldeca-6,8-dien-2-yl]oxymethyl]oxane?
The InChIKey is NHZHXVDSKZVLSK-TVVONNRASA-N. The full InChI is InChI=1S/C24H40F2O3/c1-7-9-10-20-13-14-21(29-15-20)16-28-18(4)12-11-17(3)22(8-2)24(26)23(25)19(5)27-6/h7,17-18,20-21H,1,8-16H2,2-6H3/b23-19-,24-22-.
What are the key properties of 5-but-3-enyl-2-[[(6Z,8Z)-6-ethyl-7,8-difluoro-9-methoxy-5-methyldeca-6,8-dien-2-yl]oxymethyl]oxane?
5-but-3-enyl-2-[[(6Z,8Z)-6-ethyl-7,8-difluoro-9-methoxy-5-methyldeca-6,8-dien-2-yl]oxymethyl]oxane has a molecular weight of 414.58 g/mol, XLogP of 7.05, 13 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-[[(6Z,8Z)-6-ethyl-7,8-difluoro-9-methoxy-5-methyldeca-6,8-dien-2-yl]oxymethyl]oxane is sourced from PubChem (CID 143889258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).