[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-6-fluoro-3-hydroxy-4-oxo-5-pentylcyclohexa-2,5-dien-1-yl] acetate

C23H33FO4 — CID 177067676

IUPAC[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-6-fluoro-3-hydroxy-4-oxo-5-pentylcyclohexa-2,5-dien-1-yl] acetate
SMILESCCCCCC1=C(F)C(OC(C)=O)C(C/C=C(\C)CCC=C(C)C)=C(O)C1=O
InChIInChI=1S/C23H33FO4/c1-6-7-8-12-18-20(24)23(28-17(5)25)19(22(27)21(18)26)14-13-16(4)11-9-10-15(2)3/h10,13,23,27H,6-9,11-12,14H2,1-5H3/b16-13+
InChIKeyIMMIUTUDGJDNNI-DTQAZKPQSA-N
MW392.51 g/mol
LogP6.20
Rot. Bonds10

About [2-[(2E)-3,7-dimethylocta-2,6-dienyl]-6-fluoro-3-hydroxy-4-oxo-5-pentylcyclohexa-2,5-dien-1-yl] acetate

[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-6-fluoro-3-hydroxy-4-oxo-5-pentylcyclohexa-2,5-dien-1-yl] acetate (PubChem CID 177067676) has the molecular formula C23H33FO4 and a molecular weight of 392.51 g/mol. Its IUPAC name is [2-[(2E)-3,7-dimethylocta-2,6-dienyl]-6-fluoro-3-hydroxy-4-oxo-5-pentylcyclohexa-2,5-dien-1-yl] acetate.

Molecular Properties

Compound Name[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-6-fluoro-3-hydroxy-4-oxo-5-pentylcyclohexa-2,5-dien-1-yl] acetate
PubChem CID177067676
Molecular FormulaC23H33FO4
Molecular Weight392.51 g/mol
Exact Mass392.24
IUPAC Name[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-6-fluoro-3-hydroxy-4-oxo-5-pentylcyclohexa-2,5-dien-1-yl] acetate
SMILESCCCCCC1=C(F)C(OC(C)=O)C(C/C=C(\C)CCC=C(C)C)=C(O)C1=O
InChIInChI=1S/C23H33FO4/c1-6-7-8-12-18-20(24)23(28-17(5)25)19(22(27)21(18)26)14-13-16(4)11-9-10-15(2)3/h10,13,23,27H,6-9,11-12,14H2,1-5H3/b16-13+
InChIKeyIMMIUTUDGJDNNI-DTQAZKPQSA-N
XLogP6.20
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.51
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

[1-(2,5-Dimethoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)-10-hydroxydecyl] acetate
CID 137632811
3-Hexyl-4-hydroxy-6-undecyl-5,6-dihydro-2H-pyran-2-one
CID 54684708
Icosanoic acid 5-hydroxy-4-oxo-4H-pyran-2-ylmethyl ester
CID 14089186
2-Heptyl-5-hexyl-4-hydroxy-2,3-dihydropyran-6-one
CID 54726681
(5-Hydroxy-4-oxo-4h-pyran-2-yl)methyl hexadecanoate
CID 223062
(3E,6S,16R)-6-hydroxy-16-methyl-1-oxacyclohexadec-3-ene-2,5-dione
CID 10517031
(3E,6S,16R)-6-methoxy-3,16-dimethyl-1-oxacyclohexadec-3-ene-2,5-dione
CID 56660110
Diethyl 4-(1-fluorodecyl)cyclohexa-1,4-diene-1,2-dicarboxylate
CID 135010915
diethyl 4-[(1R)-1-fluorodecyl]cyclohexa-1,4-diene-1,2-dicarboxylate
CID 135011332
(2R)-5-hexyl-4-hydroxy-2-undecyl-2,3-dihydropyran-6-one
CID 54690023
(3Z,4Z,11Z)-4-ethylidene-3-[(2E,4E,5Z,7Z)-4-ethylidene-1-hydroxy-3-methylnona-2,5,7-trienylidene]-13-fluoro-8,9-dihydroxy-14-methyl-1-oxacyclotetradec-11-ene-2,10-dione
CID 88951997
[4-Ethoxy-3-fluoro-2-(4-methylpent-3-enyl)-8-oxo-7-pentyl-2,5-dihydrochromen-5-yl] acetate
CID 168939603

Frequently Asked Questions

What is the IUPAC name of [2-[(2E)-3,7-dimethylocta-2,6-dienyl]-6-fluoro-3-hydroxy-4-oxo-5-pentylcyclohexa-2,5-dien-1-yl] acetate?
The IUPAC name of [2-[(2E)-3,7-dimethylocta-2,6-dienyl]-6-fluoro-3-hydroxy-4-oxo-5-pentylcyclohexa-2,5-dien-1-yl] acetate (CID 177067676) is [2-[(2E)-3,7-dimethylocta-2,6-dienyl]-6-fluoro-3-hydroxy-4-oxo-5-pentylcyclohexa-2,5-dien-1-yl] acetate.
What is the SMILES notation for [2-[(2E)-3,7-dimethylocta-2,6-dienyl]-6-fluoro-3-hydroxy-4-oxo-5-pentylcyclohexa-2,5-dien-1-yl] acetate?
The canonical SMILES for [2-[(2E)-3,7-dimethylocta-2,6-dienyl]-6-fluoro-3-hydroxy-4-oxo-5-pentylcyclohexa-2,5-dien-1-yl] acetate is CCCCCC1=C(F)C(OC(C)=O)C(C/C=C(\C)CCC=C(C)C)=C(O)C1=O.
What is the InChIKey of [2-[(2E)-3,7-dimethylocta-2,6-dienyl]-6-fluoro-3-hydroxy-4-oxo-5-pentylcyclohexa-2,5-dien-1-yl] acetate?
The InChIKey is IMMIUTUDGJDNNI-DTQAZKPQSA-N. The full InChI is InChI=1S/C23H33FO4/c1-6-7-8-12-18-20(24)23(28-17(5)25)19(22(27)21(18)26)14-13-16(4)11-9-10-15(2)3/h10,13,23,27H,6-9,11-12,14H2,1-5H3/b16-13+.
What are the key properties of [2-[(2E)-3,7-dimethylocta-2,6-dienyl]-6-fluoro-3-hydroxy-4-oxo-5-pentylcyclohexa-2,5-dien-1-yl] acetate?
[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-6-fluoro-3-hydroxy-4-oxo-5-pentylcyclohexa-2,5-dien-1-yl] acetate has a molecular weight of 392.51 g/mol, XLogP of 6.20, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2E)-3,7-dimethylocta-2,6-dienyl]-6-fluoro-3-hydroxy-4-oxo-5-pentylcyclohexa-2,5-dien-1-yl] acetate is sourced from PubChem (CID 177067676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).