3-fluoro-4-(4-hydroxy-4-octylcyclohexen-1-yl)-1H-pyrrole-2-carboxylic acid

C19H28FNO3 — CID 155368067

IUPAC3-fluoro-4-(4-hydroxy-4-octylcyclohexen-1-yl)-1H-pyrrole-2-carboxylic acid
SMILESCCCCCCCCC1(O)CC=C(c2c[nH]c(C(=O)O)c2F)CC1
InChIInChI=1S/C19H28FNO3/c1-2-3-4-5-6-7-10-19(24)11-8-14(9-12-19)15-13-21-17(16(15)20)18(22)23/h8,13,21,24H,2-7,9-12H2,1H3,(H,22,23)
InChIKeyGJRZMKVANUGMKN-UHFFFAOYSA-N
MW337.44 g/mol
LogP4.90
Rot. Bonds9

About 3-fluoro-4-(4-hydroxy-4-octylcyclohexen-1-yl)-1H-pyrrole-2-carboxylic acid

3-fluoro-4-(4-hydroxy-4-octylcyclohexen-1-yl)-1H-pyrrole-2-carboxylic acid (PubChem CID 155368067) has the molecular formula C19H28FNO3 and a molecular weight of 337.44 g/mol. Its IUPAC name is 3-fluoro-4-(4-hydroxy-4-octylcyclohexen-1-yl)-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name3-fluoro-4-(4-hydroxy-4-octylcyclohexen-1-yl)-1H-pyrrole-2-carboxylic acid
PubChem CID155368067
Molecular FormulaC19H28FNO3
Molecular Weight337.44 g/mol
Exact Mass337.21
IUPAC Name3-fluoro-4-(4-hydroxy-4-octylcyclohexen-1-yl)-1H-pyrrole-2-carboxylic acid
SMILESCCCCCCCCC1(O)CC=C(c2c[nH]c(C(=O)O)c2F)CC1
InChIInChI=1S/C19H28FNO3/c1-2-3-4-5-6-7-10-19(24)11-8-14(9-12-19)15-13-21-17(16(15)20)18(22)23/h8,13,21,24H,2-7,9-12H2,1H3,(H,22,23)
InChIKeyGJRZMKVANUGMKN-UHFFFAOYSA-N
XLogP4.90
TPSA73.32 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.44
LogP ≤ 54.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-(4-hydroxy-4-octylcyclohexen-1-yl)-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 3-fluoro-4-(4-hydroxy-4-octylcyclohexen-1-yl)-1H-pyrrole-2-carboxylic acid (CID 155368067) is 3-fluoro-4-(4-hydroxy-4-octylcyclohexen-1-yl)-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 3-fluoro-4-(4-hydroxy-4-octylcyclohexen-1-yl)-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 3-fluoro-4-(4-hydroxy-4-octylcyclohexen-1-yl)-1H-pyrrole-2-carboxylic acid is CCCCCCCCC1(O)CC=C(c2c[nH]c(C(=O)O)c2F)CC1.
What is the InChIKey of 3-fluoro-4-(4-hydroxy-4-octylcyclohexen-1-yl)-1H-pyrrole-2-carboxylic acid?
The InChIKey is GJRZMKVANUGMKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28FNO3/c1-2-3-4-5-6-7-10-19(24)11-8-14(9-12-19)15-13-21-17(16(15)20)18(22)23/h8,13,21,24H,2-7,9-12H2,1H3,(H,22,23).
What are the key properties of 3-fluoro-4-(4-hydroxy-4-octylcyclohexen-1-yl)-1H-pyrrole-2-carboxylic acid?
3-fluoro-4-(4-hydroxy-4-octylcyclohexen-1-yl)-1H-pyrrole-2-carboxylic acid has a molecular weight of 337.44 g/mol, XLogP of 4.90, 9 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-(4-hydroxy-4-octylcyclohexen-1-yl)-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 155368067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).