3-hydroxy-3-methyl-5-[4-(1,2,2-trimethylcyclopentyl)benzoyl]oxypentanoic acid

C21H30O5 — CID 163066292

IUPAC3-hydroxy-3-methyl-5-[4-(1,2,2-trimethylcyclopentyl)benzoyl]oxypentanoic acid
SMILESCC(O)(CCOC(=O)c1ccc(C2(C)CCCC2(C)C)cc1)CC(=O)O
InChIInChI=1S/C21H30O5/c1-19(2)10-5-11-21(19,4)16-8-6-15(7-9-16)18(24)26-13-12-20(3,25)14-17(22)23/h6-9,25H,5,10-14H2,1-4H3,(H,22,23)
InChIKeyPMMJBYVOCQEGKR-UHFFFAOYSA-N
MW362.47 g/mol
LogP3.93
Rot. Bonds7

About 3-hydroxy-3-methyl-5-[4-(1,2,2-trimethylcyclopentyl)benzoyl]oxypentanoic acid

3-hydroxy-3-methyl-5-[4-(1,2,2-trimethylcyclopentyl)benzoyl]oxypentanoic acid (PubChem CID 163066292) has the molecular formula C21H30O5 and a molecular weight of 362.47 g/mol. Its IUPAC name is 3-hydroxy-3-methyl-5-[4-(1,2,2-trimethylcyclopentyl)benzoyl]oxypentanoic acid.

Molecular Properties

Compound Name3-hydroxy-3-methyl-5-[4-(1,2,2-trimethylcyclopentyl)benzoyl]oxypentanoic acid
PubChem CID163066292
Molecular FormulaC21H30O5
Molecular Weight362.47 g/mol
Exact Mass362.21
IUPAC Name3-hydroxy-3-methyl-5-[4-(1,2,2-trimethylcyclopentyl)benzoyl]oxypentanoic acid
SMILESCC(O)(CCOC(=O)c1ccc(C2(C)CCCC2(C)C)cc1)CC(=O)O
InChIInChI=1S/C21H30O5/c1-19(2)10-5-11-21(19,4)16-8-6-15(7-9-16)18(24)26-13-12-20(3,25)14-17(22)23/h6-9,25H,5,10-14H2,1-4H3,(H,22,23)
InChIKeyPMMJBYVOCQEGKR-UHFFFAOYSA-N
XLogP3.93
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Methyl 4-(1-methoxy-2-methyl-1-oxopropan-2-yl)benzoate
CID 826096
2-[4-(Methoxycarbonyl)phenyl]-2-methylpropanoic acid
CID 19372142
Euphornin
CID 14489120
[(4S)-4-(2-hydroxypropan-2-yl)cyclohexen-1-yl]methyl benzoate
CID 162661267
Ethyl 4-tert-butylbenzoate
CID 79408
5-[4-(3,3-Dimethylbutoxycarbonyl)phenyl]-4-pentynoic acid
CID 9972154
Mono-2-ethylHydroxyhexyl Terephthalate
CID 155898867
Benzoic acid 4-decylidene-2-hydroxymethyl-5-oxo-tetrahydro-furan-2-ylmethyl ester
CID 5470625
(E)-[4-decylidene-2-(hydroxymethyl)-5-oxo-2,3-dihydrofur-2-yl]methyl benzoate
CID 5470626
(Z)-{2-(hydroxymethyl)-4-[4-methyl-3-(methylethyl)pentylidene]-5-oxo-2,3-dihydrofur-2-yl}methyl benzoate
CID 5470629
(E)-{2-(hydroxymethyl)-4-[4-methyl-3-(methylethyl)pentylidene]-5-oxo-2,3-dihydrofur-2-yl}methyl benzoate
CID 5470630
rac-(Z)-[4-Heptylidene-2-(hydroxymethyl)-5-oxo-2-2,3-dihydrofuryl]methyl2,4,6-tris(methylethyl)benzoate
CID 25053714

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-3-methyl-5-[4-(1,2,2-trimethylcyclopentyl)benzoyl]oxypentanoic acid?
The IUPAC name of 3-hydroxy-3-methyl-5-[4-(1,2,2-trimethylcyclopentyl)benzoyl]oxypentanoic acid (CID 163066292) is 3-hydroxy-3-methyl-5-[4-(1,2,2-trimethylcyclopentyl)benzoyl]oxypentanoic acid.
What is the SMILES notation for 3-hydroxy-3-methyl-5-[4-(1,2,2-trimethylcyclopentyl)benzoyl]oxypentanoic acid?
The canonical SMILES for 3-hydroxy-3-methyl-5-[4-(1,2,2-trimethylcyclopentyl)benzoyl]oxypentanoic acid is CC(O)(CCOC(=O)c1ccc(C2(C)CCCC2(C)C)cc1)CC(=O)O.
What is the InChIKey of 3-hydroxy-3-methyl-5-[4-(1,2,2-trimethylcyclopentyl)benzoyl]oxypentanoic acid?
The InChIKey is PMMJBYVOCQEGKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30O5/c1-19(2)10-5-11-21(19,4)16-8-6-15(7-9-16)18(24)26-13-12-20(3,25)14-17(22)23/h6-9,25H,5,10-14H2,1-4H3,(H,22,23).
What are the key properties of 3-hydroxy-3-methyl-5-[4-(1,2,2-trimethylcyclopentyl)benzoyl]oxypentanoic acid?
3-hydroxy-3-methyl-5-[4-(1,2,2-trimethylcyclopentyl)benzoyl]oxypentanoic acid has a molecular weight of 362.47 g/mol, XLogP of 3.93, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-3-methyl-5-[4-(1,2,2-trimethylcyclopentyl)benzoyl]oxypentanoic acid is sourced from PubChem (CID 163066292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).