2-[(1R,2S,5R)-2-hydroxy-5-[4-(3-methylphenyl)-3-oxobutyl]cyclopentyl]acetic acid

C18H24O4 — CID 70605772

IUPAC2-[(1R,2S,5R)-2-hydroxy-5-[4-(3-methylphenyl)-3-oxobutyl]cyclopentyl]acetic acid
SMILESCc1cccc(CC(=O)CC[C@H]2CC[C@H](O)[C@@H]2CC(=O)O)c1
InChIInChI=1S/C18H24O4/c1-12-3-2-4-13(9-12)10-15(19)7-5-14-6-8-17(20)16(14)11-18(21)22/h2-4,9,14,16-17,20H,5-8,10-11H2,1H3,(H,21,22)/t14-,16+,17-/m0/s1
InChIKeyGREKSWVANPWRDM-UAGQMJEPSA-N
MW304.39 g/mol
LogP2.75
Rot. Bonds7

About 2-[(1R,2S,5R)-2-hydroxy-5-[4-(3-methylphenyl)-3-oxobutyl]cyclopentyl]acetic acid

2-[(1R,2S,5R)-2-hydroxy-5-[4-(3-methylphenyl)-3-oxobutyl]cyclopentyl]acetic acid (PubChem CID 70605772) has the molecular formula C18H24O4 and a molecular weight of 304.39 g/mol. Its IUPAC name is 2-[(1R,2S,5R)-2-hydroxy-5-[4-(3-methylphenyl)-3-oxobutyl]cyclopentyl]acetic acid.

Molecular Properties

Compound Name2-[(1R,2S,5R)-2-hydroxy-5-[4-(3-methylphenyl)-3-oxobutyl]cyclopentyl]acetic acid
PubChem CID70605772
Molecular FormulaC18H24O4
Molecular Weight304.39 g/mol
Exact Mass304.17
IUPAC Name2-[(1R,2S,5R)-2-hydroxy-5-[4-(3-methylphenyl)-3-oxobutyl]cyclopentyl]acetic acid
SMILESCc1cccc(CC(=O)CC[C@H]2CC[C@H](O)[C@@H]2CC(=O)O)c1
InChIInChI=1S/C18H24O4/c1-12-3-2-4-13(9-12)10-15(19)7-5-14-6-8-17(20)16(14)11-18(21)22/h2-4,9,14,16-17,20H,5-8,10-11H2,1H3,(H,21,22)/t14-,16+,17-/m0/s1
InChIKeyGREKSWVANPWRDM-UAGQMJEPSA-N
XLogP2.75
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-methylphenyl)-3-phenylpropan-2-one
CID 14882321
4-(cyclopropylamino)-1-(3-methylphenyl)butan-2-one
CID 116559347
1-cyclopentylsulfanyl-3-(3-methylphenyl)propan-2-one
CID 65138848
1-(3-methylphenyl)-3-(oxan-4-yl)propan-2-one
CID 55096319
1-(3-methylphenyl)-5-(oxolan-2-yl)pentan-2-one
CID 65166948
1-(3-methylphenyl)-4-phenoxybutan-2-one
CID 55023485
4-(2-methylphenyl)-1-(3-methylphenyl)butan-2-one
CID 55067851
1-(3-methylphenyl)hept-5-yn-2-one
CID 104803120
5-amino-5-methyl-1-(3-methylphenyl)hexan-2-one
CID 116571386
2-[(1S,2R,5S)-2-hydroxy-5-(3-oxopropyl)cyclopentyl]acetic acid
CID 88760179
6-amino-5-methyl-1-(3-methylphenyl)hexan-2-one
CID 116607590
2-(3-methylphenyl)-1-(4-methylpiperidin-1-yl)ethanone
CID 110755251

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2S,5R)-2-hydroxy-5-[4-(3-methylphenyl)-3-oxobutyl]cyclopentyl]acetic acid?
The IUPAC name of 2-[(1R,2S,5R)-2-hydroxy-5-[4-(3-methylphenyl)-3-oxobutyl]cyclopentyl]acetic acid (CID 70605772) is 2-[(1R,2S,5R)-2-hydroxy-5-[4-(3-methylphenyl)-3-oxobutyl]cyclopentyl]acetic acid.
What is the SMILES notation for 2-[(1R,2S,5R)-2-hydroxy-5-[4-(3-methylphenyl)-3-oxobutyl]cyclopentyl]acetic acid?
The canonical SMILES for 2-[(1R,2S,5R)-2-hydroxy-5-[4-(3-methylphenyl)-3-oxobutyl]cyclopentyl]acetic acid is Cc1cccc(CC(=O)CC[C@H]2CC[C@H](O)[C@@H]2CC(=O)O)c1.
What is the InChIKey of 2-[(1R,2S,5R)-2-hydroxy-5-[4-(3-methylphenyl)-3-oxobutyl]cyclopentyl]acetic acid?
The InChIKey is GREKSWVANPWRDM-UAGQMJEPSA-N. The full InChI is InChI=1S/C18H24O4/c1-12-3-2-4-13(9-12)10-15(19)7-5-14-6-8-17(20)16(14)11-18(21)22/h2-4,9,14,16-17,20H,5-8,10-11H2,1H3,(H,21,22)/t14-,16+,17-/m0/s1.
What are the key properties of 2-[(1R,2S,5R)-2-hydroxy-5-[4-(3-methylphenyl)-3-oxobutyl]cyclopentyl]acetic acid?
2-[(1R,2S,5R)-2-hydroxy-5-[4-(3-methylphenyl)-3-oxobutyl]cyclopentyl]acetic acid has a molecular weight of 304.39 g/mol, XLogP of 2.75, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2S,5R)-2-hydroxy-5-[4-(3-methylphenyl)-3-oxobutyl]cyclopentyl]acetic acid is sourced from PubChem (CID 70605772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).