4-(2-hydroxypropoxycarbonyl)-2-methylhexanoic acid

C11H20O5 — CID 91349360

IUPAC4-(2-hydroxypropoxycarbonyl)-2-methylhexanoic acid
SMILESCCC(CC(C)C(=O)O)C(=O)OCC(C)O
InChIInChI=1S/C11H20O5/c1-4-9(5-7(2)10(13)14)11(15)16-6-8(3)12/h7-9,12H,4-6H2,1-3H3,(H,13,14)
InChIKeyAPDADPIXKJJITK-UHFFFAOYSA-N
MW232.28 g/mol
LogP1.05
Rot. Bonds7

About 4-(2-hydroxypropoxycarbonyl)-2-methylhexanoic acid

4-(2-hydroxypropoxycarbonyl)-2-methylhexanoic acid (PubChem CID 91349360) has the molecular formula C11H20O5 and a molecular weight of 232.28 g/mol. Its IUPAC name is 4-(2-hydroxypropoxycarbonyl)-2-methylhexanoic acid.

Molecular Properties

Compound Name4-(2-hydroxypropoxycarbonyl)-2-methylhexanoic acid
PubChem CID91349360
Molecular FormulaC11H20O5
Molecular Weight232.28 g/mol
Exact Mass232.13
IUPAC Name4-(2-hydroxypropoxycarbonyl)-2-methylhexanoic acid
SMILESCCC(CC(C)C(=O)O)C(=O)OCC(C)O
InChIInChI=1S/C11H20O5/c1-4-9(5-7(2)10(13)14)11(15)16-6-8(3)12/h7-9,12H,4-6H2,1-3H3,(H,13,14)
InChIKeyAPDADPIXKJJITK-UHFFFAOYSA-N
XLogP1.05
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-O-(2-hydroxypropyl) 5-O-(3-methylbutyl) 4-ethyl-2-methylpentanedioate
CID 54187817
4-(2-hydroxyethoxycarbonyl)-2-methylhexanoic acid
CID 176620602
4-carbamoyl-2-methylhexanoic acid
CID 20783257
1-methylhenhectane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99-pentacontacarboxylic acid
CID 123247671
4,6-dicarbamoyl-2-methyloctanoic acid
CID 89382059
[(2R)-2-hydroxypropyl] (2R)-2-ethylhexanoate
CID 93482323
bis(2-hydroxypropyl) 2-ethyl-4-methylpentanedioate;2-(dimethylamino)ethyl 2,2-dimethylbutanoate
CID 158225979
2-ethyl-4,6-dimethylheptanedioic acid
CID 156625927
5-amino-2-ethyl-4-methyl-5-oxopentanoic acid
CID 58612932
dimethyl (2R,4S)-2-ethyl-4-methylpentanedioate
CID 101071261
2-methyl-4-(propan-2-ylcarbamoyl)hexanoic acid
CID 154824820
bis(tert-butyl 2-ethyl-5,5-dimethoxy-4-methylpentanoate);2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]hexanoic acid
CID 165102887

Frequently Asked Questions

What is the IUPAC name of 4-(2-hydroxypropoxycarbonyl)-2-methylhexanoic acid?
The IUPAC name of 4-(2-hydroxypropoxycarbonyl)-2-methylhexanoic acid (CID 91349360) is 4-(2-hydroxypropoxycarbonyl)-2-methylhexanoic acid.
What is the SMILES notation for 4-(2-hydroxypropoxycarbonyl)-2-methylhexanoic acid?
The canonical SMILES for 4-(2-hydroxypropoxycarbonyl)-2-methylhexanoic acid is CCC(CC(C)C(=O)O)C(=O)OCC(C)O.
What is the InChIKey of 4-(2-hydroxypropoxycarbonyl)-2-methylhexanoic acid?
The InChIKey is APDADPIXKJJITK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O5/c1-4-9(5-7(2)10(13)14)11(15)16-6-8(3)12/h7-9,12H,4-6H2,1-3H3,(H,13,14).
What are the key properties of 4-(2-hydroxypropoxycarbonyl)-2-methylhexanoic acid?
4-(2-hydroxypropoxycarbonyl)-2-methylhexanoic acid has a molecular weight of 232.28 g/mol, XLogP of 1.05, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-hydroxypropoxycarbonyl)-2-methylhexanoic acid is sourced from PubChem (CID 91349360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).