(2Z,4E,6E)-7-azulen-1-yl-2-fluoro-3-methylhepta-2,4,6-trienoic acid

C18H15FO2 — CID 23257924

IUPAC(2Z,4E,6E)-7-azulen-1-yl-2-fluoro-3-methylhepta-2,4,6-trienoic acid
SMILESCC(/C=C/C=C/c1ccc2cccccc1-2)=C(/F)C(=O)O
InChIInChI=1S/C18H15FO2/c1-13(17(19)18(20)21)7-5-6-9-15-12-11-14-8-3-2-4-10-16(14)15/h2-12H,1H3,(H,20,21)/b7-5+,9-6+,17-13-
InChIKeyGMOIUNOGGRBLDV-ZYGGPICOSA-N
MW282.31 g/mol
LogP4.69
Rot. Bonds4

About (2Z,4E,6E)-7-azulen-1-yl-2-fluoro-3-methylhepta-2,4,6-trienoic acid

(2Z,4E,6E)-7-azulen-1-yl-2-fluoro-3-methylhepta-2,4,6-trienoic acid (PubChem CID 23257924) has the molecular formula C18H15FO2 and a molecular weight of 282.31 g/mol. Its IUPAC name is (2Z,4E,6E)-7-azulen-1-yl-2-fluoro-3-methylhepta-2,4,6-trienoic acid.

Molecular Properties

Compound Name(2Z,4E,6E)-7-azulen-1-yl-2-fluoro-3-methylhepta-2,4,6-trienoic acid
PubChem CID23257924
Molecular FormulaC18H15FO2
Molecular Weight282.31 g/mol
Exact Mass282.11
IUPAC Name(2Z,4E,6E)-7-azulen-1-yl-2-fluoro-3-methylhepta-2,4,6-trienoic acid
SMILESCC(/C=C/C=C/c1ccc2cccccc1-2)=C(/F)C(=O)O
InChIInChI=1S/C18H15FO2/c1-13(17(19)18(20)21)7-5-6-9-15-12-11-14-8-3-2-4-10-16(14)15/h2-12H,1H3,(H,20,21)/b7-5+,9-6+,17-13-
InChIKeyGMOIUNOGGRBLDV-ZYGGPICOSA-N
XLogP4.69
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.31
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z,4E,6E)-7-azulen-1-yl-2-fluoro-3-methylhepta-2,4,6-trienoic acid?
The IUPAC name of (2Z,4E,6E)-7-azulen-1-yl-2-fluoro-3-methylhepta-2,4,6-trienoic acid (CID 23257924) is (2Z,4E,6E)-7-azulen-1-yl-2-fluoro-3-methylhepta-2,4,6-trienoic acid.
What is the SMILES notation for (2Z,4E,6E)-7-azulen-1-yl-2-fluoro-3-methylhepta-2,4,6-trienoic acid?
The canonical SMILES for (2Z,4E,6E)-7-azulen-1-yl-2-fluoro-3-methylhepta-2,4,6-trienoic acid is CC(/C=C/C=C/c1ccc2cccccc1-2)=C(/F)C(=O)O.
What is the InChIKey of (2Z,4E,6E)-7-azulen-1-yl-2-fluoro-3-methylhepta-2,4,6-trienoic acid?
The InChIKey is GMOIUNOGGRBLDV-ZYGGPICOSA-N. The full InChI is InChI=1S/C18H15FO2/c1-13(17(19)18(20)21)7-5-6-9-15-12-11-14-8-3-2-4-10-16(14)15/h2-12H,1H3,(H,20,21)/b7-5+,9-6+,17-13-.
What are the key properties of (2Z,4E,6E)-7-azulen-1-yl-2-fluoro-3-methylhepta-2,4,6-trienoic acid?
(2Z,4E,6E)-7-azulen-1-yl-2-fluoro-3-methylhepta-2,4,6-trienoic acid has a molecular weight of 282.31 g/mol, XLogP of 4.69, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4E,6E)-7-azulen-1-yl-2-fluoro-3-methylhepta-2,4,6-trienoic acid is sourced from PubChem (CID 23257924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).