(E,2E)-4-methoxy-2-prop-2-enylidene-5-[(2E,7E)-9,9,9-trifluoro-2-methylnona-2,4,7-trienoxy]hex-3-enal

C20H25F3O3 — CID 143222407

IUPAC(E,2E)-4-methoxy-2-prop-2-enylidene-5-[(2E,7E)-9,9,9-trifluoro-2-methylnona-2,4,7-trienoxy]hex-3-enal
SMILESC=C/C=C(C=O)\C=C(\OC)C(C)OC/C(C)=C/C=CC/C=C/C(F)(F)F
InChIInChI=1S/C20H25F3O3/c1-5-10-18(14-24)13-19(25-4)17(3)26-15-16(2)11-8-6-7-9-12-20(21,22)23/h5-6,8-14,17H,1,7,15H2,2-4H3/b8-6?,12-9+,16-11+,18-10+,19-13+
InChIKeyIACINDVJXAYHGU-KRIGKRKVSA-N
MW370.41 g/mol
LogP5.24
Rot. Bonds11

About (E,2E)-4-methoxy-2-prop-2-enylidene-5-[(2E,7E)-9,9,9-trifluoro-2-methylnona-2,4,7-trienoxy]hex-3-enal

(E,2E)-4-methoxy-2-prop-2-enylidene-5-[(2E,7E)-9,9,9-trifluoro-2-methylnona-2,4,7-trienoxy]hex-3-enal (PubChem CID 143222407) has the molecular formula C20H25F3O3 and a molecular weight of 370.41 g/mol. Its IUPAC name is (E,2E)-4-methoxy-2-prop-2-enylidene-5-[(2E,7E)-9,9,9-trifluoro-2-methylnona-2,4,7-trienoxy]hex-3-enal.

Molecular Properties

Compound Name(E,2E)-4-methoxy-2-prop-2-enylidene-5-[(2E,7E)-9,9,9-trifluoro-2-methylnona-2,4,7-trienoxy]hex-3-enal
PubChem CID143222407
Molecular FormulaC20H25F3O3
Molecular Weight370.41 g/mol
Exact Mass370.18
IUPAC Name(E,2E)-4-methoxy-2-prop-2-enylidene-5-[(2E,7E)-9,9,9-trifluoro-2-methylnona-2,4,7-trienoxy]hex-3-enal
SMILESC=C/C=C(C=O)\C=C(\OC)C(C)OC/C(C)=C/C=CC/C=C/C(F)(F)F
InChIInChI=1S/C20H25F3O3/c1-5-10-18(14-24)13-19(25-4)17(3)26-15-16(2)11-8-6-7-9-12-20(21,22)23/h5-6,8-14,17H,1,7,15H2,2-4H3/b8-6?,12-9+,16-11+,18-10+,19-13+
InChIKeyIACINDVJXAYHGU-KRIGKRKVSA-N
XLogP5.24
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.41
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

4-(Difluoromethoxy)-3-ethoxycyclohexa-1,5-diene-1-carbaldehyde
CID 123821868
(3Z)-6-methyl-2-methylidene-5-(4,4,4-trifluorobutoxy)hepta-3,5-dienal
CID 134549422
(3E)-2-methylidene-4-(trifluoromethoxy)hexa-3,5-dienal;prop-1-ene
CID 144424997
(3E,5E)-5-[[(1E,3Z,6Z)-cycloocta-1,3,6-trien-1-yl]methoxy]-4,7-difluoro-2-methylideneocta-3,5-dienal
CID 143713089
(2E,3Z)-2-ethylidene-5-(trifluoromethoxy)hexa-3,5-dienal
CID 155598831
(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
(E)-2-[(E)-(3-methyl-1,4-dioxan-2-ylidene)methyl]pent-2-enal
CID 122535950
(2E,4Z)-2-methyl-4-propan-2-yloxyhepta-2,4-dienal
CID 130182406
(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
ethane;(2Z,4Z,6Z)-3-[(Z)-3-ethoxyprop-1-enyl]-5,6,7-trifluoro-2-methylnona-2,4,6,8-tetraenal
CID 144283011
(2Z,4E)-2-ethenyl-3-[(3Z,5E,7Z)-6-ethyl-5-methylnona-3,5,7-trien-2-yl]oxy-5-methoxypenta-2,4-dienal
CID 145218767
Ethane;methane;5-propan-2-yloxycyclohepta-1,4,6-triene-1-carbaldehyde
CID 172343283

Frequently Asked Questions

What is the IUPAC name of (E,2E)-4-methoxy-2-prop-2-enylidene-5-[(2E,7E)-9,9,9-trifluoro-2-methylnona-2,4,7-trienoxy]hex-3-enal?
The IUPAC name of (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) is (E,2E)-4-methoxy-2-prop-2-enylidene-5-[(2E,7E)-9,9,9-trifluoro-2-methylnona-2,4,7-trienoxy]hex-3-enal.
What is the SMILES notation for (E,2E)-4-methoxy-2-prop-2-enylidene-5-[(2E,7E)-9,9,9-trifluoro-2-methylnona-2,4,7-trienoxy]hex-3-enal?
The canonical SMILES for (E,2E)-4-methoxy-2-prop-2-enylidene-5-[(2E,7E)-9,9,9-trifluoro-2-methylnona-2,4,7-trienoxy]hex-3-enal is C=C/C=C(C=O)\C=C(\OC)C(C)OC/C(C)=C/C=CC/C=C/C(F)(F)F.
What is the InChIKey of (E,2E)-4-methoxy-2-prop-2-enylidene-5-[(2E,7E)-9,9,9-trifluoro-2-methylnona-2,4,7-trienoxy]hex-3-enal?
The InChIKey is IACINDVJXAYHGU-KRIGKRKVSA-N. The full InChI is InChI=1S/C20H25F3O3/c1-5-10-18(14-24)13-19(25-4)17(3)26-15-16(2)11-8-6-7-9-12-20(21,22)23/h5-6,8-14,17H,1,7,15H2,2-4H3/b8-6?,12-9+,16-11+,18-10+,19-13+.
What are the key properties of (E,2E)-4-methoxy-2-prop-2-enylidene-5-[(2E,7E)-9,9,9-trifluoro-2-methylnona-2,4,7-trienoxy]hex-3-enal?
(E,2E)-4-methoxy-2-prop-2-enylidene-5-[(2E,7E)-9,9,9-trifluoro-2-methylnona-2,4,7-trienoxy]hex-3-enal has a molecular weight of 370.41 g/mol, XLogP of 5.24, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2E)-4-methoxy-2-prop-2-enylidene-5-[(2E,7E)-9,9,9-trifluoro-2-methylnona-2,4,7-trienoxy]hex-3-enal is sourced from PubChem (CID 143222407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).