3-hydroxy-3-[[4-(2-methylpropyl)phenyl]-(trimethylazaniumyl)methyl]-4-oxohexanoate;hydrochloride

C20H32ClNO4 — CID 131713075

IUPAC3-hydroxy-3-[[4-(2-methylpropyl)phenyl]-(trimethylazaniumyl)methyl]-4-oxohexanoate;hydrochloride
SMILESCCC(=O)C(O)(CC(=O)[O-])C(c1ccc(CC(C)C)cc1)[N+](C)(C)C.Cl
InChIInChI=1S/C20H31NO4.ClH/c1-7-17(22)20(25,13-18(23)24)19(21(4,5)6)16-10-8-15(9-11-16)12-14(2)3;/h8-11,14,19,25H,7,12-13H2,1-6H3;1H
InChIKeyVLHDAUHGRWBTHP-UHFFFAOYSA-N
MW385.93 g/mol
LogP1.90
Rot. Bonds9

About 3-hydroxy-3-[[4-(2-methylpropyl)phenyl]-(trimethylazaniumyl)methyl]-4-oxohexanoate;hydrochloride

3-hydroxy-3-[[4-(2-methylpropyl)phenyl]-(trimethylazaniumyl)methyl]-4-oxohexanoate;hydrochloride (PubChem CID 131713075) has the molecular formula C20H32ClNO4 and a molecular weight of 385.93 g/mol. Its IUPAC name is 3-hydroxy-3-[[4-(2-methylpropyl)phenyl]-(trimethylazaniumyl)methyl]-4-oxohexanoate;hydrochloride.

Molecular Properties

Compound Name3-hydroxy-3-[[4-(2-methylpropyl)phenyl]-(trimethylazaniumyl)methyl]-4-oxohexanoate;hydrochloride
PubChem CID131713075
Molecular FormulaC20H32ClNO4
Molecular Weight385.93 g/mol
Exact Mass385.20
IUPAC Name3-hydroxy-3-[[4-(2-methylpropyl)phenyl]-(trimethylazaniumyl)methyl]-4-oxohexanoate;hydrochloride
SMILESCCC(=O)C(O)(CC(=O)[O-])C(c1ccc(CC(C)C)cc1)[N+](C)(C)C.Cl
InChIInChI=1S/C20H31NO4.ClH/c1-7-17(22)20(25,13-18(23)24)19(21(4,5)6)16-10-8-15(9-11-16)12-14(2)3;/h8-11,14,19,25H,7,12-13H2,1-6H3;1H
InChIKeyVLHDAUHGRWBTHP-UHFFFAOYSA-N
XLogP1.90
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.93
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2-ethyl-2-hydroxy-3-[4-(2-methylpropyl)phenyl]butanoic acid
CID 79304173
sodium (2S)-2-[4-(2-methylpropyl)phenyl]butanoate
CID 121491967
potassium;2-[4-(2-methylpropyl)phenyl]propanoate;2-[4-(2-methylpropyl)phenyl]propanoic acid
CID 46175191
CID 175760114
CID 175760114
ethane;3-[4-(2-methylpropyl)phenyl]butan-2-one
CID 144564568
Ibuprofen (sodium)
CID 45052535
4-(2-methylpropyl)phenol;propanoic acid
CID 174874916
(2R)-2-hydroxy-2-[4-(2-methylpropyl)phenyl]acetic acid
CID 45117198
(2S)-2-amino-N-[1-[4-(2-methylpropyl)phenyl]ethyl]butanamide;hydrochloride
CID 119267839
N-[1-[4-(2-methylpropyl)phenyl]ethyl]cyclopentanecarboxamide
CID 112791720
1-[4-(2-methylpropyl)phenyl]ethyl 2,2,2-trifluoroacetate
CID 132580322
1-(2-methylpropyl)-4-[1-[4-(2-methylpropyl)phenyl]ethyl]benzene
CID 11044622

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-3-[[4-(2-methylpropyl)phenyl]-(trimethylazaniumyl)methyl]-4-oxohexanoate;hydrochloride?
The IUPAC name of 3-hydroxy-3-[[4-(2-methylpropyl)phenyl]-(trimethylazaniumyl)methyl]-4-oxohexanoate;hydrochloride (CID 131713075) is 3-hydroxy-3-[[4-(2-methylpropyl)phenyl]-(trimethylazaniumyl)methyl]-4-oxohexanoate;hydrochloride.
What is the SMILES notation for 3-hydroxy-3-[[4-(2-methylpropyl)phenyl]-(trimethylazaniumyl)methyl]-4-oxohexanoate;hydrochloride?
The canonical SMILES for 3-hydroxy-3-[[4-(2-methylpropyl)phenyl]-(trimethylazaniumyl)methyl]-4-oxohexanoate;hydrochloride is CCC(=O)C(O)(CC(=O)[O-])C(c1ccc(CC(C)C)cc1)[N+](C)(C)C.Cl.
What is the InChIKey of 3-hydroxy-3-[[4-(2-methylpropyl)phenyl]-(trimethylazaniumyl)methyl]-4-oxohexanoate;hydrochloride?
The InChIKey is VLHDAUHGRWBTHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31NO4.ClH/c1-7-17(22)20(25,13-18(23)24)19(21(4,5)6)16-10-8-15(9-11-16)12-14(2)3;/h8-11,14,19,25H,7,12-13H2,1-6H3;1H.
What are the key properties of 3-hydroxy-3-[[4-(2-methylpropyl)phenyl]-(trimethylazaniumyl)methyl]-4-oxohexanoate;hydrochloride?
3-hydroxy-3-[[4-(2-methylpropyl)phenyl]-(trimethylazaniumyl)methyl]-4-oxohexanoate;hydrochloride has a molecular weight of 385.93 g/mol, XLogP of 1.90, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-3-[[4-(2-methylpropyl)phenyl]-(trimethylazaniumyl)methyl]-4-oxohexanoate;hydrochloride is sourced from PubChem (CID 131713075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).