(3Z,7Z)-2-butoxy-3,4,7,8-tetrafluoro-15-methoxy-10,13-dimethyl-5,6,9-trimethylidenepentadeca-1,3,7-triene

C25H36F4O2 — CID 145420698

IUPAC(3Z,7Z)-2-butoxy-3,4,7,8-tetrafluoro-15-methoxy-10,13-dimethyl-5,6,9-trimethylidenepentadeca-1,3,7-triene
SMILESC=C(C(=C)/C(F)=C(\F)C(=C)OCCCC)/C(F)=C(/F)C(=C)C(C)CCC(C)CCOC
InChIInChI=1S/C25H36F4O2/c1-9-10-14-31-21(7)25(29)24(28)20(6)19(5)23(27)22(26)18(4)17(3)12-11-16(2)13-15-30-8/h16-17H,4-7,9-15H2,1-3,8H3/b23-22-,25-24-
InChIKeyHCDDSQIBLHFZBV-RIXDPRHCSA-N
MW444.55 g/mol
LogP8.38
Rot. Bonds16

About (3Z,7Z)-2-butoxy-3,4,7,8-tetrafluoro-15-methoxy-10,13-dimethyl-5,6,9-trimethylidenepentadeca-1,3,7-triene

(3Z,7Z)-2-butoxy-3,4,7,8-tetrafluoro-15-methoxy-10,13-dimethyl-5,6,9-trimethylidenepentadeca-1,3,7-triene (PubChem CID 145420698) has the molecular formula C25H36F4O2 and a molecular weight of 444.55 g/mol. Its IUPAC name is (3Z,7Z)-2-butoxy-3,4,7,8-tetrafluoro-15-methoxy-10,13-dimethyl-5,6,9-trimethylidenepentadeca-1,3,7-triene.

Molecular Properties

Compound Name(3Z,7Z)-2-butoxy-3,4,7,8-tetrafluoro-15-methoxy-10,13-dimethyl-5,6,9-trimethylidenepentadeca-1,3,7-triene
PubChem CID145420698
Molecular FormulaC25H36F4O2
Molecular Weight444.55 g/mol
Exact Mass444.27
IUPAC Name(3Z,7Z)-2-butoxy-3,4,7,8-tetrafluoro-15-methoxy-10,13-dimethyl-5,6,9-trimethylidenepentadeca-1,3,7-triene
SMILESC=C(C(=C)/C(F)=C(\F)C(=C)OCCCC)/C(F)=C(/F)C(=C)C(C)CCC(C)CCOC
InChIInChI=1S/C25H36F4O2/c1-9-10-14-31-21(7)25(29)24(28)20(6)19(5)23(27)22(26)18(4)17(3)12-11-16(2)13-15-30-8/h16-17H,4-7,9-15H2,1-3,8H3/b23-22-,25-24-
InChIKeyHCDDSQIBLHFZBV-RIXDPRHCSA-N
XLogP8.38
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.55
LogP ≤ 58.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(4-Ethyl-5,5,6,6-tetrafluorocyclohexa-1,3-dien-1-yl)-5-propyloxane
CID 121476176
(6S)-1-[(E,4S,7S)-8-fluoro-7-methylundec-8-en-4-yl]-6-methoxy-3-methylcyclohexa-1,3-diene
CID 131969443
[(3Z)-3,4-difluoro-5-methylhexa-1,3,5-trien-2-yl]oxymethylcyclohexane
CID 142377058
1-[(3Z,7Z)-9-ethoxy-7,8-difluoro-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl]-2-fluoro-4-[1-(2-methylpropoxy)ethyl]cyclohexa-1,3-diene
CID 143772400
(3Z,7Z,11E)-2-butoxy-3,4,11-trifluoro-14,17-dimethyl-5,6,9,10,13-pentamethylideneoctadeca-1,3,7,11-tetraene
CID 143772417
(3Z,7Z,11Z)-3,4,11,12-tetrafluoro-14-methyl-5,6,9,10,13-pentamethylidene-2-prop-2-enoxyoctadeca-1,3,7,11-tetraene
CID 143772429
(3Z,7Z,11E)-3,4,12-trifluoro-14,17-dimethyl-5,6,9,10,13-pentamethylidene-2-propoxyoctadeca-1,3,7,11-tetraene
CID 143772475
(3Z,7Z,11Z)-3,4,11,12-tetrafluoro-14,17,18,21-tetramethyl-5,6,9,10,13-pentamethylidene-2-prop-2-enoxydocosa-1,3,7,11-tetraene
CID 143772513
(3Z,7Z,11E)-2-ethoxy-3,4,11-trifluoro-14,17-dimethyl-5,6,9,10,13-pentamethylideneoctadeca-1,3,7,11-tetraene
CID 143772534
(3Z,7Z,11Z,14E)-3,4,11,12-tetrafluoro-14,17,18,21-tetramethyl-5,6,9,10,13-pentamethylidene-2-propoxydocosa-1,3,7,11,14-pentaene
CID 143772553
(3Z,7Z,11Z,14E)-3,4,11,12-tetrafluoro-14,17,18-trimethyl-5,6,9,10,13-pentamethylidene-2-prop-2-enoxydocosa-1,3,7,11,14-pentaene
CID 143772555
(3Z,7Z,11E)-2-butoxy-3,4,12-trifluoro-14,17-dimethyl-5,6,9,10,13-pentamethylideneoctadeca-1,3,7,11-tetraene
CID 143772668

Frequently Asked Questions

What is the IUPAC name of (3Z,7Z)-2-butoxy-3,4,7,8-tetrafluoro-15-methoxy-10,13-dimethyl-5,6,9-trimethylidenepentadeca-1,3,7-triene?
The IUPAC name of (3Z,7Z)-2-butoxy-3,4,7,8-tetrafluoro-15-methoxy-10,13-dimethyl-5,6,9-trimethylidenepentadeca-1,3,7-triene (CID 145420698) is (3Z,7Z)-2-butoxy-3,4,7,8-tetrafluoro-15-methoxy-10,13-dimethyl-5,6,9-trimethylidenepentadeca-1,3,7-triene.
What is the SMILES notation for (3Z,7Z)-2-butoxy-3,4,7,8-tetrafluoro-15-methoxy-10,13-dimethyl-5,6,9-trimethylidenepentadeca-1,3,7-triene?
The canonical SMILES for (3Z,7Z)-2-butoxy-3,4,7,8-tetrafluoro-15-methoxy-10,13-dimethyl-5,6,9-trimethylidenepentadeca-1,3,7-triene is C=C(C(=C)/C(F)=C(\F)C(=C)OCCCC)/C(F)=C(/F)C(=C)C(C)CCC(C)CCOC.
What is the InChIKey of (3Z,7Z)-2-butoxy-3,4,7,8-tetrafluoro-15-methoxy-10,13-dimethyl-5,6,9-trimethylidenepentadeca-1,3,7-triene?
The InChIKey is HCDDSQIBLHFZBV-RIXDPRHCSA-N. The full InChI is InChI=1S/C25H36F4O2/c1-9-10-14-31-21(7)25(29)24(28)20(6)19(5)23(27)22(26)18(4)17(3)12-11-16(2)13-15-30-8/h16-17H,4-7,9-15H2,1-3,8H3/b23-22-,25-24-.
What are the key properties of (3Z,7Z)-2-butoxy-3,4,7,8-tetrafluoro-15-methoxy-10,13-dimethyl-5,6,9-trimethylidenepentadeca-1,3,7-triene?
(3Z,7Z)-2-butoxy-3,4,7,8-tetrafluoro-15-methoxy-10,13-dimethyl-5,6,9-trimethylidenepentadeca-1,3,7-triene has a molecular weight of 444.55 g/mol, XLogP of 8.38, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,7Z)-2-butoxy-3,4,7,8-tetrafluoro-15-methoxy-10,13-dimethyl-5,6,9-trimethylidenepentadeca-1,3,7-triene is sourced from PubChem (CID 145420698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).