2-[9-(4-fluorophenyl)-3-hydroxy-3-methyl-9-bicyclo[3.3.1]nonanyl]acetic acid

C18H23FO3 — CID 59336884

IUPAC2-[9-(4-fluorophenyl)-3-hydroxy-3-methyl-9-bicyclo[3.3.1]nonanyl]acetic acid
SMILESCC1(O)CC2CCCC(C1)C2(CC(=O)O)c1ccc(F)cc1
InChIInChI=1S/C18H23FO3/c1-17(22)9-13-3-2-4-14(10-17)18(13,11-16(20)21)12-5-7-15(19)8-6-12/h5-8,13-14,22H,2-4,9-11H2,1H3,(H,20,21)
InChIKeyJCMVLEVRRVSQIT-UHFFFAOYSA-N
MW306.38 g/mol
LogP3.50
Rot. Bonds3

About 2-[9-(4-fluorophenyl)-3-hydroxy-3-methyl-9-bicyclo[3.3.1]nonanyl]acetic acid

2-[9-(4-fluorophenyl)-3-hydroxy-3-methyl-9-bicyclo[3.3.1]nonanyl]acetic acid (PubChem CID 59336884) has the molecular formula C18H23FO3 and a molecular weight of 306.38 g/mol. Its IUPAC name is 2-[9-(4-fluorophenyl)-3-hydroxy-3-methyl-9-bicyclo[3.3.1]nonanyl]acetic acid.

Molecular Properties

Compound Name2-[9-(4-fluorophenyl)-3-hydroxy-3-methyl-9-bicyclo[3.3.1]nonanyl]acetic acid
PubChem CID59336884
Molecular FormulaC18H23FO3
Molecular Weight306.38 g/mol
Exact Mass306.16
IUPAC Name2-[9-(4-fluorophenyl)-3-hydroxy-3-methyl-9-bicyclo[3.3.1]nonanyl]acetic acid
SMILESCC1(O)CC2CCCC(C1)C2(CC(=O)O)c1ccc(F)cc1
InChIInChI=1S/C18H23FO3/c1-17(22)9-13-3-2-4-14(10-17)18(13,11-16(20)21)12-5-7-15(19)8-6-12/h5-8,13-14,22H,2-4,9-11H2,1H3,(H,20,21)
InChIKeyJCMVLEVRRVSQIT-UHFFFAOYSA-N
XLogP3.50
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.38
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[9-(4-fluorophenyl)-3-hydroxy-3-methyl-9-bicyclo[3.3.1]nonanyl]acetic acid?
The IUPAC name of 2-[9-(4-fluorophenyl)-3-hydroxy-3-methyl-9-bicyclo[3.3.1]nonanyl]acetic acid (CID 59336884) is 2-[9-(4-fluorophenyl)-3-hydroxy-3-methyl-9-bicyclo[3.3.1]nonanyl]acetic acid.
What is the SMILES notation for 2-[9-(4-fluorophenyl)-3-hydroxy-3-methyl-9-bicyclo[3.3.1]nonanyl]acetic acid?
The canonical SMILES for 2-[9-(4-fluorophenyl)-3-hydroxy-3-methyl-9-bicyclo[3.3.1]nonanyl]acetic acid is CC1(O)CC2CCCC(C1)C2(CC(=O)O)c1ccc(F)cc1.
What is the InChIKey of 2-[9-(4-fluorophenyl)-3-hydroxy-3-methyl-9-bicyclo[3.3.1]nonanyl]acetic acid?
The InChIKey is JCMVLEVRRVSQIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23FO3/c1-17(22)9-13-3-2-4-14(10-17)18(13,11-16(20)21)12-5-7-15(19)8-6-12/h5-8,13-14,22H,2-4,9-11H2,1H3,(H,20,21).
What are the key properties of 2-[9-(4-fluorophenyl)-3-hydroxy-3-methyl-9-bicyclo[3.3.1]nonanyl]acetic acid?
2-[9-(4-fluorophenyl)-3-hydroxy-3-methyl-9-bicyclo[3.3.1]nonanyl]acetic acid has a molecular weight of 306.38 g/mol, XLogP of 3.50, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9-(4-fluorophenyl)-3-hydroxy-3-methyl-9-bicyclo[3.3.1]nonanyl]acetic acid is sourced from PubChem (CID 59336884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).