(4S,5S,7Z)-5-ethyl-3,4-difluoro-2-methoxy-6,10,13-trimethyl-9-methylidenetetradeca-1,7-diene

C21H36F2O — CID 138534856

IUPAC(4S,5S,7Z)-5-ethyl-3,4-difluoro-2-methoxy-6,10,13-trimethyl-9-methylidenetetradeca-1,7-diene
SMILESC=C(/C=C\C(C)[C@H](CC)[C@H](F)C(F)C(=C)OC)C(C)CCC(C)C
InChIInChI=1S/C21H36F2O/c1-9-19(21(23)20(22)18(7)24-8)17(6)13-12-16(5)15(4)11-10-14(2)3/h12-15,17,19-21H,5,7,9-11H2,1-4,6,8H3/b13-12-/t15?,17?,19-,20?,21-/m0/s1
InChIKeyIRIOWMQBEZJMHY-IAVCHFQQSA-N
MW342.51 g/mol
LogP6.67
Rot. Bonds12

About (4S,5S,7Z)-5-ethyl-3,4-difluoro-2-methoxy-6,10,13-trimethyl-9-methylidenetetradeca-1,7-diene

(4S,5S,7Z)-5-ethyl-3,4-difluoro-2-methoxy-6,10,13-trimethyl-9-methylidenetetradeca-1,7-diene (PubChem CID 138534856) has the molecular formula C21H36F2O and a molecular weight of 342.51 g/mol. Its IUPAC name is (4S,5S,7Z)-5-ethyl-3,4-difluoro-2-methoxy-6,10,13-trimethyl-9-methylidenetetradeca-1,7-diene.

Molecular Properties

Compound Name(4S,5S,7Z)-5-ethyl-3,4-difluoro-2-methoxy-6,10,13-trimethyl-9-methylidenetetradeca-1,7-diene
PubChem CID138534856
Molecular FormulaC21H36F2O
Molecular Weight342.51 g/mol
Exact Mass342.27
IUPAC Name(4S,5S,7Z)-5-ethyl-3,4-difluoro-2-methoxy-6,10,13-trimethyl-9-methylidenetetradeca-1,7-diene
SMILESC=C(/C=C\C(C)[C@H](CC)[C@H](F)C(F)C(=C)OC)C(C)CCC(C)C
InChIInChI=1S/C21H36F2O/c1-9-19(21(23)20(22)18(7)24-8)17(6)13-12-16(5)15(4)11-10-14(2)3/h12-15,17,19-21H,5,7,9-11H2,1-4,6,8H3/b13-12-/t15?,17?,19-,20?,21-/m0/s1
InChIKeyIRIOWMQBEZJMHY-IAVCHFQQSA-N
XLogP6.67
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.51
LogP ≤ 56.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(2E,4E)-1-fluoro-11-methoxy-3,7,10,11-tetramethyldodeca-2,4-diene
CID 21521949
(2E,4E)-1-fluoro-10-methoxy-3,7,10-trimethylundeca-2,4-diene
CID 21522013
(2E,4E)-1-fluoro-11-methoxy-3,7,11-trimethyldodeca-2,4-diene
CID 21522058
1-Fluoro-11-methoxy-3,7,11-trimethyldodeca-2,4-diene
CID 53734704
1-Fluoro-11-methoxy-3,7,10,11-tetramethyldodeca-2,4-diene
CID 53738475
1-Fluoro-10-methoxy-3,7,10-trimethylundeca-2,4-diene
CID 54024531
2,6-Difluoro-1-methoxy-5-methyl-4-propan-2-ylcyclohexa-1,3-diene
CID 71073041
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
(3E)-4-fluoro-13-methoxy-6,9,10-trimethyl-5-methylidenetetradeca-1,3-diene
CID 142283024
2,3-Difluoro-1-methoxy-4-(5,6,9-trimethyldodec-10-en-2-yl)cyclohexa-1,3-diene
CID 142370465
(3Z,7Z,11Z)-3,4,11,12-tetrafluoro-2,14-dimethyl-5,6,9,10,13-pentamethylidene-17-propoxyoctadeca-1,3,7,11-tetraene
CID 143772704
(3Z)-3,4-difluoro-2,6,9-trimethyl-5-methylidene-10-(2,3,6-trimethylheptoxy)undeca-1,3-diene
CID 144139933

Frequently Asked Questions

What is the IUPAC name of (4S,5S,7Z)-5-ethyl-3,4-difluoro-2-methoxy-6,10,13-trimethyl-9-methylidenetetradeca-1,7-diene?
The IUPAC name of (4S,5S,7Z)-5-ethyl-3,4-difluoro-2-methoxy-6,10,13-trimethyl-9-methylidenetetradeca-1,7-diene (CID 138534856) is (4S,5S,7Z)-5-ethyl-3,4-difluoro-2-methoxy-6,10,13-trimethyl-9-methylidenetetradeca-1,7-diene.
What is the SMILES notation for (4S,5S,7Z)-5-ethyl-3,4-difluoro-2-methoxy-6,10,13-trimethyl-9-methylidenetetradeca-1,7-diene?
The canonical SMILES for (4S,5S,7Z)-5-ethyl-3,4-difluoro-2-methoxy-6,10,13-trimethyl-9-methylidenetetradeca-1,7-diene is C=C(/C=C\C(C)[C@H](CC)[C@H](F)C(F)C(=C)OC)C(C)CCC(C)C.
What is the InChIKey of (4S,5S,7Z)-5-ethyl-3,4-difluoro-2-methoxy-6,10,13-trimethyl-9-methylidenetetradeca-1,7-diene?
The InChIKey is IRIOWMQBEZJMHY-IAVCHFQQSA-N. The full InChI is InChI=1S/C21H36F2O/c1-9-19(21(23)20(22)18(7)24-8)17(6)13-12-16(5)15(4)11-10-14(2)3/h12-15,17,19-21H,5,7,9-11H2,1-4,6,8H3/b13-12-/t15?,17?,19-,20?,21-/m0/s1.
What are the key properties of (4S,5S,7Z)-5-ethyl-3,4-difluoro-2-methoxy-6,10,13-trimethyl-9-methylidenetetradeca-1,7-diene?
(4S,5S,7Z)-5-ethyl-3,4-difluoro-2-methoxy-6,10,13-trimethyl-9-methylidenetetradeca-1,7-diene has a molecular weight of 342.51 g/mol, XLogP of 6.67, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S,7Z)-5-ethyl-3,4-difluoro-2-methoxy-6,10,13-trimethyl-9-methylidenetetradeca-1,7-diene is sourced from PubChem (CID 138534856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).