(3E,5E)-5-[[(1E,3Z,6Z)-cycloocta-1,3,6-trien-1-yl]methoxy]-4,7-difluoro-2-methylideneocta-3,5-dienal;ethane

C20H26F2O2 — CID 143713088

IUPAC(3E,5E)-5-[[(1E,3Z,6Z)-cycloocta-1,3,6-trien-1-yl]methoxy]-4,7-difluoro-2-methylideneocta-3,5-dienal;ethane
SMILESC=C(C=O)/C=C(F)\C(=C/C(C)F)OC/C1=C/C=C\C/C=C\C1.CC
InChIInChI=1S/C18H20F2O2.C2H6/c1-14(12-21)10-17(20)18(11-15(2)19)22-13-16-8-6-4-3-5-7-9-16;1-2/h4-8,10-12,15H,1,3,9,13H2,2H3;1-2H3/b6-4-,7-5-,16-8+,17-10+,18-11+;
InChIKeyNYFYAYLGDPVVOT-YJYJDQMZSA-N
MW336.42 g/mol
LogP5.71
Rot. Bonds7

About (3E,5E)-5-[[(1E,3Z,6Z)-cycloocta-1,3,6-trien-1-yl]methoxy]-4,7-difluoro-2-methylideneocta-3,5-dienal;ethane

(3E,5E)-5-[[(1E,3Z,6Z)-cycloocta-1,3,6-trien-1-yl]methoxy]-4,7-difluoro-2-methylideneocta-3,5-dienal;ethane (PubChem CID 143713088) has the molecular formula C20H26F2O2 and a molecular weight of 336.42 g/mol. Its IUPAC name is (3E,5E)-5-[[(1E,3Z,6Z)-cycloocta-1,3,6-trien-1-yl]methoxy]-4,7-difluoro-2-methylideneocta-3,5-dienal;ethane.

Molecular Properties

Compound Name(3E,5E)-5-[[(1E,3Z,6Z)-cycloocta-1,3,6-trien-1-yl]methoxy]-4,7-difluoro-2-methylideneocta-3,5-dienal;ethane
PubChem CID143713088
Molecular FormulaC20H26F2O2
Molecular Weight336.42 g/mol
Exact Mass336.19
IUPAC Name(3E,5E)-5-[[(1E,3Z,6Z)-cycloocta-1,3,6-trien-1-yl]methoxy]-4,7-difluoro-2-methylideneocta-3,5-dienal;ethane
SMILESC=C(C=O)/C=C(F)\C(=C/C(C)F)OC/C1=C/C=C\C/C=C\C1.CC
InChIInChI=1S/C18H20F2O2.C2H6/c1-14(12-21)10-17(20)18(11-15(2)19)22-13-16-8-6-4-3-5-7-9-16;1-2/h4-8,10-12,15H,1,3,9,13H2,2H3;1-2H3/b6-4-,7-5-,16-8+,17-10+,18-11+;
InChIKeyNYFYAYLGDPVVOT-YJYJDQMZSA-N
XLogP5.71
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.42
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

3-(2-Fluoropropan-2-yloxy)cyclohepta-1,3,5-triene-1-carbaldehyde
CID 130285568
4-(3,4-Difluorobutoxy)-3-fluorocyclohepta-1,3,5-triene-1-carbaldehyde
CID 134549351
(3Z)-6-methyl-2-methylidene-5-(4,4,4-trifluorobutoxy)hepta-3,5-dienal
CID 134549422
(E,2E)-4-methoxy-2-prop-2-enylidene-5-[(2E,7E)-9,9,9-trifluoro-2-methylnona-2,4,7-trienoxy]hex-3-enal
CID 143222407
4-(1-Ethoxyethenyl)-3-fluorocyclohepta-1,3,6-triene-1-carbaldehyde
CID 143545325
(3E)-2-methylidene-4-(trifluoromethoxy)hexa-3,5-dienal;prop-1-ene
CID 144424997
(2E,4E)-2-[[(5R)-5-(cyclopropylmethoxy)cycloocta-1,3,7-trien-1-yl]oxymethyl]-4-fluorohepta-2,4-dienal
CID 173907103
(3E,5E)-5-[[(1E,3Z,6Z)-cycloocta-1,3,6-trien-1-yl]methoxy]-4,7-difluoro-2-methylideneocta-3,5-dienal
CID 143713089
(2Z,4E,6Z)-4-fluoro-5-methoxy-3-(2-methylprop-1-enyl)-2-[(E)-pent-1-enyl]nona-2,4,6,8-tetraenal
CID 163390902
(3Z,7Z)-9-methoxy-2,5,6-trimethylidenedeca-3,7,9-trienal
CID 143285521
ethane;(2Z,4Z,6Z)-3-[(Z)-3-ethoxyprop-1-enyl]-5,6,7-trifluoro-2-methylnona-2,4,6,8-tetraenal
CID 144283011
(4E,8E,12Z)-8-fluoro-4-(2-methoxyethoxy)-11,14-dimethyl-3,6,7,10-tetramethylidenehexadeca-4,8,12-triene;2-methylprop-2-enal
CID 145121953

Frequently Asked Questions

What is the IUPAC name of (3E,5E)-5-[[(1E,3Z,6Z)-cycloocta-1,3,6-trien-1-yl]methoxy]-4,7-difluoro-2-methylideneocta-3,5-dienal;ethane?
The IUPAC name of (3E,5E)-5-[[(1E,3Z,6Z)-cycloocta-1,3,6-trien-1-yl]methoxy]-4,7-difluoro-2-methylideneocta-3,5-dienal;ethane (CID 143713088) is (3E,5E)-5-[[(1E,3Z,6Z)-cycloocta-1,3,6-trien-1-yl]methoxy]-4,7-difluoro-2-methylideneocta-3,5-dienal;ethane.
What is the SMILES notation for (3E,5E)-5-[[(1E,3Z,6Z)-cycloocta-1,3,6-trien-1-yl]methoxy]-4,7-difluoro-2-methylideneocta-3,5-dienal;ethane?
The canonical SMILES for (3E,5E)-5-[[(1E,3Z,6Z)-cycloocta-1,3,6-trien-1-yl]methoxy]-4,7-difluoro-2-methylideneocta-3,5-dienal;ethane is C=C(C=O)/C=C(F)\C(=C/C(C)F)OC/C1=C/C=C\C/C=C\C1.CC.
What is the InChIKey of (3E,5E)-5-[[(1E,3Z,6Z)-cycloocta-1,3,6-trien-1-yl]methoxy]-4,7-difluoro-2-methylideneocta-3,5-dienal;ethane?
The InChIKey is NYFYAYLGDPVVOT-YJYJDQMZSA-N. The full InChI is InChI=1S/C18H20F2O2.C2H6/c1-14(12-21)10-17(20)18(11-15(2)19)22-13-16-8-6-4-3-5-7-9-16;1-2/h4-8,10-12,15H,1,3,9,13H2,2H3;1-2H3/b6-4-,7-5-,16-8+,17-10+,18-11+;.
What are the key properties of (3E,5E)-5-[[(1E,3Z,6Z)-cycloocta-1,3,6-trien-1-yl]methoxy]-4,7-difluoro-2-methylideneocta-3,5-dienal;ethane?
(3E,5E)-5-[[(1E,3Z,6Z)-cycloocta-1,3,6-trien-1-yl]methoxy]-4,7-difluoro-2-methylideneocta-3,5-dienal;ethane has a molecular weight of 336.42 g/mol, XLogP of 5.71, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-5-[[(1E,3Z,6Z)-cycloocta-1,3,6-trien-1-yl]methoxy]-4,7-difluoro-2-methylideneocta-3,5-dienal;ethane is sourced from PubChem (CID 143713088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).