(3E)-3-methyl-5-[(2E,4Z,6Z)-octa-2,4,6-trien-2-yl]oxynona-3,6,8-trienoyl fluoride

C18H23FO2 — CID 142964604

IUPAC(3E)-3-methyl-5-[(2E,4Z,6Z)-octa-2,4,6-trien-2-yl]oxynona-3,6,8-trienoyl fluoride
SMILESC=CC=CC(/C=C(\C)CC(=O)F)O/C(C)=C/C=C\C=C/C
InChIInChI=1S/C18H23FO2/c1-5-7-9-10-11-16(4)21-17(12-8-6-2)13-15(3)14-18(19)20/h5-13,17H,2,14H2,1,3-4H3/b7-5-,10-9-,12-8?,15-13+,16-11+
InChIKeyAAWMZTRJYCZFIV-QQCIHVSVSA-N
MW290.38 g/mol
LogP4.98
Rot. Bonds9

About (3E)-3-methyl-5-[(2E,4Z,6Z)-octa-2,4,6-trien-2-yl]oxynona-3,6,8-trienoyl fluoride

(3E)-3-methyl-5-[(2E,4Z,6Z)-octa-2,4,6-trien-2-yl]oxynona-3,6,8-trienoyl fluoride (PubChem CID 142964604) has the molecular formula C18H23FO2 and a molecular weight of 290.38 g/mol. Its IUPAC name is (3E)-3-methyl-5-[(2E,4Z,6Z)-octa-2,4,6-trien-2-yl]oxynona-3,6,8-trienoyl fluoride.

Molecular Properties

Compound Name(3E)-3-methyl-5-[(2E,4Z,6Z)-octa-2,4,6-trien-2-yl]oxynona-3,6,8-trienoyl fluoride
PubChem CID142964604
Molecular FormulaC18H23FO2
Molecular Weight290.38 g/mol
Exact Mass290.17
IUPAC Name(3E)-3-methyl-5-[(2E,4Z,6Z)-octa-2,4,6-trien-2-yl]oxynona-3,6,8-trienoyl fluoride
SMILESC=CC=CC(/C=C(\C)CC(=O)F)O/C(C)=C/C=C\C=C/C
InChIInChI=1S/C18H23FO2/c1-5-7-9-10-11-16(4)21-17(12-8-6-2)13-15(3)14-18(19)20/h5-13,17H,2,14H2,1,3-4H3/b7-5-,10-9-,12-8?,15-13+,16-11+
InChIKeyAAWMZTRJYCZFIV-QQCIHVSVSA-N
XLogP4.98
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.38
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3E)-3-methyl-5-[(2E,4Z,6Z)-octa-2,4,6-trien-2-yl]oxynona-3,6,8-trienoyl fluoride with MolForge

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Launch Full Analysis

Related Compounds

1-Fluoro-6-methyl-5-propan-2-yloxyocta-1,3,5-triene
CID 123438716
(3Z,5E,10Z,12Z)-5-[(1E)-2,3-difluorobuta-1,3-dienyl]-6-methyl-1-oxacyclotetradeca-3,5,10,12-tetraen-8-one
CID 145218705
(3E)-2-methyl-3-propan-2-yloxyhexa-1,3,5-trien-1-one
CID 134874439
2-Butan-2-yloxy-1-fluoro-4-methylcyclohepta-1,3,5-triene
CID 143346830
(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
(3E,5E)-3-methoxy-4-methyl-5-propan-2-yloxyocta-1,3,5,7-tetraene
CID 137531756
2-Butan-2-yloxy-1-fluoro-4-methylcyclohepta-1,3,5-triene;ethane;propane
CID 143346829
(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
(3E,5E)-5-butan-2-yloxy-3-methoxy-4-methylocta-1,3,5,7-tetraene
CID 166789658

Frequently Asked Questions

What is the IUPAC name of (3E)-3-methyl-5-[(2E,4Z,6Z)-octa-2,4,6-trien-2-yl]oxynona-3,6,8-trienoyl fluoride?
The IUPAC name of (3E)-3-methyl-5-[(2E,4Z,6Z)-octa-2,4,6-trien-2-yl]oxynona-3,6,8-trienoyl fluoride (CID 142964604) is (3E)-3-methyl-5-[(2E,4Z,6Z)-octa-2,4,6-trien-2-yl]oxynona-3,6,8-trienoyl fluoride.
What is the SMILES notation for (3E)-3-methyl-5-[(2E,4Z,6Z)-octa-2,4,6-trien-2-yl]oxynona-3,6,8-trienoyl fluoride?
The canonical SMILES for (3E)-3-methyl-5-[(2E,4Z,6Z)-octa-2,4,6-trien-2-yl]oxynona-3,6,8-trienoyl fluoride is C=CC=CC(/C=C(\C)CC(=O)F)O/C(C)=C/C=C\C=C/C.
What is the InChIKey of (3E)-3-methyl-5-[(2E,4Z,6Z)-octa-2,4,6-trien-2-yl]oxynona-3,6,8-trienoyl fluoride?
The InChIKey is AAWMZTRJYCZFIV-QQCIHVSVSA-N. The full InChI is InChI=1S/C18H23FO2/c1-5-7-9-10-11-16(4)21-17(12-8-6-2)13-15(3)14-18(19)20/h5-13,17H,2,14H2,1,3-4H3/b7-5-,10-9-,12-8?,15-13+,16-11+.
What are the key properties of (3E)-3-methyl-5-[(2E,4Z,6Z)-octa-2,4,6-trien-2-yl]oxynona-3,6,8-trienoyl fluoride?
(3E)-3-methyl-5-[(2E,4Z,6Z)-octa-2,4,6-trien-2-yl]oxynona-3,6,8-trienoyl fluoride has a molecular weight of 290.38 g/mol, XLogP of 4.98, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-methyl-5-[(2E,4Z,6Z)-octa-2,4,6-trien-2-yl]oxynona-3,6,8-trienoyl fluoride is sourced from PubChem (CID 142964604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).