4-[(5-hydroxy-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]benzoic acid

C18H20O4 — CID 91106693

IUPAC4-[(5-hydroxy-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]benzoic acid
SMILESCC1(C)C2CC(O)C1(C)C(=O)C2=Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C18H20O4/c1-17(2)13-9-14(19)18(17,3)15(20)12(13)8-10-4-6-11(7-5-10)16(21)22/h4-8,13-14,19H,9H2,1-3H3,(H,21,22)
InChIKeyYIGAUUYAYZNMIO-UHFFFAOYSA-N
MW300.35 g/mol
LogP2.76
Rot. Bonds2

About 4-[(5-hydroxy-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]benzoic acid

4-[(5-hydroxy-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]benzoic acid (PubChem CID 91106693) has the molecular formula C18H20O4 and a molecular weight of 300.35 g/mol. Its IUPAC name is 4-[(5-hydroxy-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]benzoic acid.

Molecular Properties

Compound Name4-[(5-hydroxy-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]benzoic acid
PubChem CID91106693
Molecular FormulaC18H20O4
Molecular Weight300.35 g/mol
Exact Mass300.14
IUPAC Name4-[(5-hydroxy-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]benzoic acid
SMILESCC1(C)C2CC(O)C1(C)C(=O)C2=Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C18H20O4/c1-17(2)13-9-14(19)18(17,3)15(20)12(13)8-10-4-6-11(7-5-10)16(21)22/h4-8,13-14,19H,9H2,1-3H3,(H,21,22)
InChIKeyYIGAUUYAYZNMIO-UHFFFAOYSA-N
XLogP2.76
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.35
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Bicyclo[2.2.1]heptan-2-ol, 1,3,3-trimethyl-, 2-benzoate
CID 108314
4-(2-{(1R,3R)-3-Hydroxy-2-[(E)-(S)-4-hydroxy-4-(1-propyl-cyclobutyl)-but-1-enyl]-5-oxo-cyclopentyl}-ethyl)-benzoic acid
CID 44303889
4-[2-[(1R,2R)-2-[(E)-4-(3-fluorophenyl)-3-hydroxybut-1-enyl]-5-oxocyclopentyl]ethyl]benzoic acid
CID 92135977
4-[2-[(1R,2R)-2-[(E)-4-(2-fluorophenyl)-3-hydroxybut-1-enyl]-5-oxocyclopentyl]ethyl]benzoic acid
CID 118517483
4-[2-[(1R,2R)-2-[(E)-4-(4-fluorophenyl)-3-hydroxybut-1-enyl]-5-oxocyclopentyl]ethyl]benzoic acid
CID 118517485
2-((((1S,4S)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl)oxy)carbonyl)benzoic acid
CID 3664892
4-(((1'S,2'S)-1'-HYdroxy-1',3'-dihydro-1H,2'H-[2,2'-biinden]-2'-yl)methyl)benzoic acid
CID 60155023
4-(((1R,2R)-1-hydroxy-2,3-dihydro-1H,1'H-[2,2'-biinden]-2-yl)methyl)benzoic acid
CID 60155116
4-[[(1R,2S)-1-hydroxy-2-(1H-inden-2-yl)-1,3-dihydroinden-2-yl]methyl]benzoic acid
CID 60155117
4-[[(1S,2R)-1-hydroxy-2-(1H-inden-2-yl)-1,3-dihydroinden-2-yl]methyl]benzoic acid
CID 60155118
7-[(1R,2S,3R)-2-[4-[cyclohexyl(hydroxy)methyl]phenyl]-3-hydroxy-5-oxocyclopentyl]heptanoic acid
CID 11955297
Naxaprostene
CID 6446653

Frequently Asked Questions

What is the IUPAC name of 4-[(5-hydroxy-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]benzoic acid?
The IUPAC name of 4-[(5-hydroxy-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]benzoic acid (CID 91106693) is 4-[(5-hydroxy-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]benzoic acid.
What is the SMILES notation for 4-[(5-hydroxy-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]benzoic acid?
The canonical SMILES for 4-[(5-hydroxy-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]benzoic acid is CC1(C)C2CC(O)C1(C)C(=O)C2=Cc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(5-hydroxy-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]benzoic acid?
The InChIKey is YIGAUUYAYZNMIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O4/c1-17(2)13-9-14(19)18(17,3)15(20)12(13)8-10-4-6-11(7-5-10)16(21)22/h4-8,13-14,19H,9H2,1-3H3,(H,21,22).
What are the key properties of 4-[(5-hydroxy-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]benzoic acid?
4-[(5-hydroxy-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]benzoic acid has a molecular weight of 300.35 g/mol, XLogP of 2.76, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-hydroxy-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]benzoic acid is sourced from PubChem (CID 91106693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).