(3Z)-3,4-difluoro-2-methoxy-6,9,10,13-tetramethyl-5-methylidenepentadeca-1,3-diene

C21H36F2O — CID 137398084

IUPAC(3Z)-3,4-difluoro-2-methoxy-6,9,10,13-tetramethyl-5-methylidenepentadeca-1,3-diene
SMILESC=C(OC)/C(F)=C(/F)C(=C)C(C)CCC(C)C(C)CCC(C)CC
InChIInChI=1S/C21H36F2O/c1-9-14(2)10-11-15(3)16(4)12-13-17(5)18(6)20(22)21(23)19(7)24-8/h14-17H,6-7,9-13H2,1-5,8H3/b21-20-
InChIKeyVRQFPTBCHHDQQU-MRCUWXFGSA-N
MW342.51 g/mol
LogP7.37
Rot. Bonds12

About (3Z)-3,4-difluoro-2-methoxy-6,9,10,13-tetramethyl-5-methylidenepentadeca-1,3-diene

(3Z)-3,4-difluoro-2-methoxy-6,9,10,13-tetramethyl-5-methylidenepentadeca-1,3-diene (PubChem CID 137398084) has the molecular formula C21H36F2O and a molecular weight of 342.51 g/mol. Its IUPAC name is (3Z)-3,4-difluoro-2-methoxy-6,9,10,13-tetramethyl-5-methylidenepentadeca-1,3-diene.

Molecular Properties

Compound Name(3Z)-3,4-difluoro-2-methoxy-6,9,10,13-tetramethyl-5-methylidenepentadeca-1,3-diene
PubChem CID137398084
Molecular FormulaC21H36F2O
Molecular Weight342.51 g/mol
Exact Mass342.27
IUPAC Name(3Z)-3,4-difluoro-2-methoxy-6,9,10,13-tetramethyl-5-methylidenepentadeca-1,3-diene
SMILESC=C(OC)/C(F)=C(/F)C(=C)C(C)CCC(C)C(C)CCC(C)CC
InChIInChI=1S/C21H36F2O/c1-9-14(2)10-11-15(3)16(4)12-13-17(5)18(6)20(22)21(23)19(7)24-8/h14-17H,6-7,9-13H2,1-5,8H3/b21-20-
InChIKeyVRQFPTBCHHDQQU-MRCUWXFGSA-N
XLogP7.37
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 ≤ 57.37
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

5-(2-cyclohex-2-en-1-ylpropyl)-2-[(E,3S)-6-ethoxy-3-ethyl-5-fluorohept-4-enyl]-3-fluorocyclohexa-1,3-diene
CID 71103025
(3E,11Z,15Z)-4,11,12-trifluoro-2-methoxy-6,9-dimethyl-5,10,13,14,17-pentamethylidenenonadeca-1,3,11,15-tetraene
CID 88953273
2-(Fluoromethoxy)-7-(5-methylheptan-2-yl)cycloocta-1,3-diene
CID 91288012
(1Z,3E,5E,7E,9E)-11-butyl-10-ethenyl-3-ethoxy-1,2-difluoro-14-methylpentadeca-1,3,5,7,9-pentaene
CID 126727542
[(3Z)-5-ethoxy-3,4-difluorohexa-1,3,5-trien-2-yl]cyclohexane
CID 126727563
1-[(3Z,5E)-5-ethoxy-3,4-difluorohepta-1,3,5-trien-2-yl]-4-(4-propylcyclohexyl)cyclohexane
CID 134374981
5-(4-Cycloheptylcycloheptyl)-1-ethoxy-6,7-difluorocyclohepta-1,2,4,6-tetraene
CID 134375168
4-(4-butylcyclohexyl)-1-[(2Z,4Z)-6-ethoxy-4,5-difluorohepta-2,4,6-trien-3-yl]cyclohexene
CID 138534900
1-[(3Z,4E,8Z)-10-(difluoromethoxy)-3-ethylidene-5-fluoro-6,7-dimethylideneundeca-4,8,10-trienyl]-4-methylcyclohexane
CID 141898719
1-[(4Z,8Z)-10-(difluoromethoxy)-3,6,7-trimethylideneundeca-4,8,10-trienyl]-4-methylcyclohexane
CID 141898720
1-[(4E)-6-(difluoromethoxy)-5-fluoro-3-methylidenehepta-4,6-dienyl]-4-(4-methylcyclohexyl)cyclohexane
CID 141898734
1-[(3Z)-5-(difluoromethoxy)hexa-1,3,5-trien-2-yl]-3-propan-2-ylcyclobutane
CID 142422857

Frequently Asked Questions

What is the IUPAC name of (3Z)-3,4-difluoro-2-methoxy-6,9,10,13-tetramethyl-5-methylidenepentadeca-1,3-diene?
The IUPAC name of (3Z)-3,4-difluoro-2-methoxy-6,9,10,13-tetramethyl-5-methylidenepentadeca-1,3-diene (CID 137398084) is (3Z)-3,4-difluoro-2-methoxy-6,9,10,13-tetramethyl-5-methylidenepentadeca-1,3-diene.
What is the SMILES notation for (3Z)-3,4-difluoro-2-methoxy-6,9,10,13-tetramethyl-5-methylidenepentadeca-1,3-diene?
The canonical SMILES for (3Z)-3,4-difluoro-2-methoxy-6,9,10,13-tetramethyl-5-methylidenepentadeca-1,3-diene is C=C(OC)/C(F)=C(/F)C(=C)C(C)CCC(C)C(C)CCC(C)CC.
What is the InChIKey of (3Z)-3,4-difluoro-2-methoxy-6,9,10,13-tetramethyl-5-methylidenepentadeca-1,3-diene?
The InChIKey is VRQFPTBCHHDQQU-MRCUWXFGSA-N. The full InChI is InChI=1S/C21H36F2O/c1-9-14(2)10-11-15(3)16(4)12-13-17(5)18(6)20(22)21(23)19(7)24-8/h14-17H,6-7,9-13H2,1-5,8H3/b21-20-.
What are the key properties of (3Z)-3,4-difluoro-2-methoxy-6,9,10,13-tetramethyl-5-methylidenepentadeca-1,3-diene?
(3Z)-3,4-difluoro-2-methoxy-6,9,10,13-tetramethyl-5-methylidenepentadeca-1,3-diene has a molecular weight of 342.51 g/mol, XLogP of 7.37, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3,4-difluoro-2-methoxy-6,9,10,13-tetramethyl-5-methylidenepentadeca-1,3-diene is sourced from PubChem (CID 137398084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).