2-(2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)-2-phenoxypropanoic acid

C19H26O4 — CID 141410089

IUPAC2-(2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)-2-phenoxypropanoic acid
SMILESCC(Oc1ccccc1)(C(=O)O)C1(O)CC2CCC1(C)C2(C)C
InChIInChI=1S/C19H26O4/c1-16(2)13-10-11-17(16,3)19(22,12-13)18(4,15(20)21)23-14-8-6-5-7-9-14/h5-9,13,22H,10-12H2,1-4H3,(H,20,21)
InChIKeyQRHVBWUBXYPGLJ-UHFFFAOYSA-N
MW318.41 g/mol
LogP3.49
Rot. Bonds4

About 2-(2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)-2-phenoxypropanoic acid

2-(2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)-2-phenoxypropanoic acid (PubChem CID 141410089) has the molecular formula C19H26O4 and a molecular weight of 318.41 g/mol. Its IUPAC name is 2-(2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)-2-phenoxypropanoic acid.

Molecular Properties

Compound Name2-(2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)-2-phenoxypropanoic acid
PubChem CID141410089
Molecular FormulaC19H26O4
Molecular Weight318.41 g/mol
Exact Mass318.18
IUPAC Name2-(2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)-2-phenoxypropanoic acid
SMILESCC(Oc1ccccc1)(C(=O)O)C1(O)CC2CCC1(C)C2(C)C
InChIInChI=1S/C19H26O4/c1-16(2)13-10-11-17(16,3)19(22,12-13)18(4,15(20)21)23-14-8-6-5-7-9-14/h5-9,13,22H,10-12H2,1-4H3,(H,20,21)
InChIKeyQRHVBWUBXYPGLJ-UHFFFAOYSA-N
XLogP3.49
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.41
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(1R,2S,4R)-1,7,7-trimethyl-2-phenylbicyclo[2.2.1]heptan-2-ol
CID 10721413
2-phenoxy-2-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)butanoic acid
CID 118599659
(1,7,7-trimethyl-2-phenyl-2-bicyclo[2.2.1]heptanyl) propanoate
CID 150437541
[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-[(1R,2S,3S,4S)-3-phenyl-2-bicyclo[2.2.1]hept-5-enyl]methanone
CID 101198515
(2-hydroxy-1,7,7-trimethylbicyclo[2.2.1]heptane-2-carbonyl) 2-hydroxy-1,7,7-trimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 141422375
(2R)-2-hydroxy-N,N-dimethyl-2-(1,7,7-trimethyl-2-phenyl-2-bicyclo[2.2.1]heptanyl)acetamide
CID 70252297
[(2S,3R)-3-phenyloxiran-2-yl]-[(1R,2R,4R)-1,7,7-trimethyl-2-trimethylsilyloxy-2-bicyclo[2.2.1]heptanyl]methanone
CID 10547315
(1R,2R)-2-amino-1,7,7-trimethylbicyclo[2.2.1]heptane-2-carboxylic acid;hydrochloride
CID 164889496
(3S,4S)-1-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-4-nitro-3-phenylpentan-1-one
CID 102418204
(3R,4R)-4-(dibenzylamino)-3-hydroxy-1-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-5-phenylpentan-1-one
CID 11800246
tert-butyl 2-[(1S)-5-[[(1R,2S,4R)-1,7,7-trimethyl-2-phenyl-2-bicyclo[2.2.1]heptanyl]oxy]cyclohexa-2,4-dien-1-yl]acetate
CID 101077313
[(1S,6S)-6-tert-butyl-3,4-dimethylcyclohex-3-en-1-yl]-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]methanone
CID 45139263

Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)-2-phenoxypropanoic acid?
The IUPAC name of 2-(2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)-2-phenoxypropanoic acid (CID 141410089) is 2-(2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)-2-phenoxypropanoic acid.
What is the SMILES notation for 2-(2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)-2-phenoxypropanoic acid?
The canonical SMILES for 2-(2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)-2-phenoxypropanoic acid is CC(Oc1ccccc1)(C(=O)O)C1(O)CC2CCC1(C)C2(C)C.
What is the InChIKey of 2-(2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)-2-phenoxypropanoic acid?
The InChIKey is QRHVBWUBXYPGLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26O4/c1-16(2)13-10-11-17(16,3)19(22,12-13)18(4,15(20)21)23-14-8-6-5-7-9-14/h5-9,13,22H,10-12H2,1-4H3,(H,20,21).
What are the key properties of 2-(2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)-2-phenoxypropanoic acid?
2-(2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)-2-phenoxypropanoic acid has a molecular weight of 318.41 g/mol, XLogP of 3.49, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)-2-phenoxypropanoic acid is sourced from PubChem (CID 141410089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).