[(3Z,7Z)-9-ethoxy-7,8-difluoro-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl]cyclobutane

C18H22F2O — CID 144630974

IUPAC[(3Z,7Z)-9-ethoxy-7,8-difluoro-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl]cyclobutane
SMILESC=C(/C=C\C(=C)C1CCC1)C(=C)/C(F)=C(/F)C(=C)OCC
InChIInChI=1S/C18H22F2O/c1-6-21-15(5)18(20)17(19)14(4)12(2)10-11-13(3)16-8-7-9-16/h10-11,16H,2-9H2,1H3/b11-10-,18-17-
InChIKeyJOUYAGPNPBCAEO-GBYMIXBJSA-N
MW292.37 g/mol
LogP5.71
Rot. Bonds8

About [(3Z,7Z)-9-ethoxy-7,8-difluoro-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl]cyclobutane

[(3Z,7Z)-9-ethoxy-7,8-difluoro-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl]cyclobutane (PubChem CID 144630974) has the molecular formula C18H22F2O and a molecular weight of 292.37 g/mol. Its IUPAC name is [(3Z,7Z)-9-ethoxy-7,8-difluoro-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl]cyclobutane.

Molecular Properties

Compound Name[(3Z,7Z)-9-ethoxy-7,8-difluoro-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl]cyclobutane
PubChem CID144630974
Molecular FormulaC18H22F2O
Molecular Weight292.37 g/mol
Exact Mass292.16
IUPAC Name[(3Z,7Z)-9-ethoxy-7,8-difluoro-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl]cyclobutane
SMILESC=C(/C=C\C(=C)C1CCC1)C(=C)/C(F)=C(/F)C(=C)OCC
InChIInChI=1S/C18H22F2O/c1-6-21-15(5)18(20)17(19)14(4)12(2)10-11-13(3)16-8-7-9-16/h10-11,16H,2-9H2,1H3/b11-10-,18-17-
InChIKeyJOUYAGPNPBCAEO-GBYMIXBJSA-N
XLogP5.71
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500292.37
LogP ≤ 55.71
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'}

Analyze [(3Z,7Z)-9-ethoxy-7,8-difluoro-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl]cyclobutane with MolForge

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Related Compounds

(3Z,5Z)-2-(difluoromethoxy)-5-ethylidene-7-methylnona-1,3-diene
CID 88267604
8-Methyl-1-propan-2-yl-4-(2,2,2-trifluoroethoxy)cycloocta-1,3,5-triene
CID 91033486
7-[(3Z,5E)-5-ethoxy-3,4-difluorohepta-1,3,5-trien-2-yl]-3-propylcyclohepta-1,3,5-triene
CID 134375165
1-methyl-3-[(3Z)-5-(trifluoromethoxy)hexa-1,3,5-trien-2-yl]cyclobutane
CID 142422533
1-[(3Z)-5-(difluoromethoxy)hexa-1,3,5-trien-2-yl]-3-propan-2-ylcyclobutane
CID 142422857
(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,14E)-3,4,12-trifluoro-2-methoxy-14,17-dimethyl-5,6,9,10,13-pentamethylideneoctadeca-1,3,7,11,14-pentaene
CID 143772431
(3Z,7Z,11E,14E)-2-butoxy-3,4,11-trifluoro-14,17-dimethyl-5,6,9,10,13-pentamethylideneoctadeca-1,3,7,11,14-pentaene
CID 143772468
(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,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,11E,14E)-3,4,12-trifluoro-14,17-dimethyl-5,6,9,10,13-pentamethylidene-2-prop-2-enoxyoctadeca-1,3,7,11,14-pentaene
CID 143772549

Frequently Asked Questions

What is the IUPAC name of [(3Z,7Z)-9-ethoxy-7,8-difluoro-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl]cyclobutane?
The IUPAC name of [(3Z,7Z)-9-ethoxy-7,8-difluoro-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl]cyclobutane (CID 144630974) is [(3Z,7Z)-9-ethoxy-7,8-difluoro-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl]cyclobutane.
What is the SMILES notation for [(3Z,7Z)-9-ethoxy-7,8-difluoro-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl]cyclobutane?
The canonical SMILES for [(3Z,7Z)-9-ethoxy-7,8-difluoro-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl]cyclobutane is C=C(/C=C\C(=C)C1CCC1)C(=C)/C(F)=C(/F)C(=C)OCC.
What is the InChIKey of [(3Z,7Z)-9-ethoxy-7,8-difluoro-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl]cyclobutane?
The InChIKey is JOUYAGPNPBCAEO-GBYMIXBJSA-N. The full InChI is InChI=1S/C18H22F2O/c1-6-21-15(5)18(20)17(19)14(4)12(2)10-11-13(3)16-8-7-9-16/h10-11,16H,2-9H2,1H3/b11-10-,18-17-.
What are the key properties of [(3Z,7Z)-9-ethoxy-7,8-difluoro-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl]cyclobutane?
[(3Z,7Z)-9-ethoxy-7,8-difluoro-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl]cyclobutane has a molecular weight of 292.37 g/mol, XLogP of 5.71, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(3Z,7Z)-9-ethoxy-7,8-difluoro-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl]cyclobutane is sourced from PubChem (CID 144630974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).