(3Z,7Z)-3,4-difluoro-2-methoxy-10,13-dimethyl-5,6,9-trimethylidenepentadeca-1,3,7-triene;ethane;prop-1-ene

C26H42F2O — CID 145400689

IUPAC(3Z,7Z)-3,4-difluoro-2-methoxy-10,13-dimethyl-5,6,9-trimethylidenepentadeca-1,3,7-triene;ethane;prop-1-ene
SMILESC=C(/C=C\C(=C)C(C)CCC(C)CC)C(=C)/C(F)=C(\F)C(=C)OC.C=CC.CC
InChIInChI=1S/C21H30F2O.C3H6.C2H6/c1-9-14(2)10-11-15(3)16(4)12-13-17(5)18(6)20(22)21(23)19(7)24-8;1-3-2;1-2/h12-15H,4-7,9-11H2,1-3,8H3;3H,1H2,2H3;1-2H3/b13-12-,21-20-;;
InChIKeyOYSBHENNGPDOQL-QYGVOGKKSA-N
MW408.62 g/mol
LogP9.20
Rot. Bonds11

About (3Z,7Z)-3,4-difluoro-2-methoxy-10,13-dimethyl-5,6,9-trimethylidenepentadeca-1,3,7-triene;ethane;prop-1-ene

(3Z,7Z)-3,4-difluoro-2-methoxy-10,13-dimethyl-5,6,9-trimethylidenepentadeca-1,3,7-triene;ethane;prop-1-ene (PubChem CID 145400689) has the molecular formula C26H42F2O and a molecular weight of 408.62 g/mol. Its IUPAC name is (3Z,7Z)-3,4-difluoro-2-methoxy-10,13-dimethyl-5,6,9-trimethylidenepentadeca-1,3,7-triene;ethane;prop-1-ene.

Molecular Properties

Compound Name(3Z,7Z)-3,4-difluoro-2-methoxy-10,13-dimethyl-5,6,9-trimethylidenepentadeca-1,3,7-triene;ethane;prop-1-ene
PubChem CID145400689
Molecular FormulaC26H42F2O
Molecular Weight408.62 g/mol
Exact Mass408.32
IUPAC Name(3Z,7Z)-3,4-difluoro-2-methoxy-10,13-dimethyl-5,6,9-trimethylidenepentadeca-1,3,7-triene;ethane;prop-1-ene
SMILESC=C(/C=C\C(=C)C(C)CCC(C)CC)C(=C)/C(F)=C(\F)C(=C)OC.C=CC.CC
InChIInChI=1S/C21H30F2O.C3H6.C2H6/c1-9-14(2)10-11-15(3)16(4)12-13-17(5)18(6)20(22)21(23)19(7)24-8;1-3-2;1-2/h12-15H,4-7,9-11H2,1-3,8H3;3H,1H2,2H3;1-2H3/b13-12-,21-20-;;
InChIKeyOYSBHENNGPDOQL-QYGVOGKKSA-N
XLogP9.20
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.62
LogP ≤ 59.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

2-(4-Octylcyclohexen-1-yl)-5-(2,2,2-trifluoroethoxy)cyclohexa-1,3-diene
CID 56606008
2-(4-Octylcyclohexen-1-yl)-5-(1,1,2,2,3-pentafluoropropoxy)cyclohexa-1,3-diene
CID 56617428
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
(3Z,5Z)-2-(difluoromethoxy)-5-ethylidene-7-methylnona-1,3-diene
CID 88267604
(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
3-[4-[(4Z,6Z)-6-(4-ethenylcyclohexa-2,4-dien-1-yl)-4,5-difluoronona-4,6,8-trienyl]cyclohexen-1-yl]-1,2-difluoro-6-methoxycyclohexa-1,3-diene
CID 88953411
5-Fluoro-2-methoxy-1-(2-methylbutan-2-yl)-4-(2-methylpentan-2-yl)cyclohexa-1,3-diene
CID 89877562
(5S)-3-[(2S,3E)-5-[(1R,4R)-4-[(3Z,5S)-5-ethylocta-1,3-dien-2-yl]-2-fluorocyclohex-2-en-1-yl]-1,1,3-trifluoro-2-(1-fluoroethyl)hexa-3,5-dienoxy]-1,5-difluoro-6-(trifluoromethyl)cyclohexa-1,3-diene
CID 90392783
4-(2,2-Difluoroethoxy)-1-hexan-2-ylcyclohepta-1,3,5-triene
CID 91198045
2-(Fluoromethoxy)-7-(5-methylheptan-2-yl)cycloocta-1,3-diene
CID 91288012
4-(2,2-Difluoroethoxy)-1-(3-methylhexan-2-yl)cyclohepta-1,3,5-triene
CID 91552862
1-Fluoro-7-methyl-5-[3-methyl-4-(4-propylcyclohexyl)hepta-2,4-dienyl]-2-(trifluoromethoxy)cyclohepta-1,3,5-triene
CID 123947876

Frequently Asked Questions

What is the IUPAC name of (3Z,7Z)-3,4-difluoro-2-methoxy-10,13-dimethyl-5,6,9-trimethylidenepentadeca-1,3,7-triene;ethane;prop-1-ene?
The IUPAC name of (3Z,7Z)-3,4-difluoro-2-methoxy-10,13-dimethyl-5,6,9-trimethylidenepentadeca-1,3,7-triene;ethane;prop-1-ene (CID 145400689) is (3Z,7Z)-3,4-difluoro-2-methoxy-10,13-dimethyl-5,6,9-trimethylidenepentadeca-1,3,7-triene;ethane;prop-1-ene.
What is the SMILES notation for (3Z,7Z)-3,4-difluoro-2-methoxy-10,13-dimethyl-5,6,9-trimethylidenepentadeca-1,3,7-triene;ethane;prop-1-ene?
The canonical SMILES for (3Z,7Z)-3,4-difluoro-2-methoxy-10,13-dimethyl-5,6,9-trimethylidenepentadeca-1,3,7-triene;ethane;prop-1-ene is C=C(/C=C\C(=C)C(C)CCC(C)CC)C(=C)/C(F)=C(\F)C(=C)OC.C=CC.CC.
What is the InChIKey of (3Z,7Z)-3,4-difluoro-2-methoxy-10,13-dimethyl-5,6,9-trimethylidenepentadeca-1,3,7-triene;ethane;prop-1-ene?
The InChIKey is OYSBHENNGPDOQL-QYGVOGKKSA-N. The full InChI is InChI=1S/C21H30F2O.C3H6.C2H6/c1-9-14(2)10-11-15(3)16(4)12-13-17(5)18(6)20(22)21(23)19(7)24-8;1-3-2;1-2/h12-15H,4-7,9-11H2,1-3,8H3;3H,1H2,2H3;1-2H3/b13-12-,21-20-;;.
What are the key properties of (3Z,7Z)-3,4-difluoro-2-methoxy-10,13-dimethyl-5,6,9-trimethylidenepentadeca-1,3,7-triene;ethane;prop-1-ene?
(3Z,7Z)-3,4-difluoro-2-methoxy-10,13-dimethyl-5,6,9-trimethylidenepentadeca-1,3,7-triene;ethane;prop-1-ene has a molecular weight of 408.62 g/mol, XLogP of 9.20, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,7Z)-3,4-difluoro-2-methoxy-10,13-dimethyl-5,6,9-trimethylidenepentadeca-1,3,7-triene;ethane;prop-1-ene is sourced from PubChem (CID 145400689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).