3-hydroxy-2-methyl-3-(oxan-2-yl)propanoic acid

C9H16O4 — CID 67731056

IUPAC3-hydroxy-2-methyl-3-(oxan-2-yl)propanoic acid
SMILESCC(C(=O)O)C(O)C1CCCCO1
InChIInChI=1S/C9H16O4/c1-6(9(11)12)8(10)7-4-2-3-5-13-7/h6-8,10H,2-5H2,1H3,(H,11,12)
InChIKeyQQILSLRMIRAGME-UHFFFAOYSA-N
MW188.22 g/mol
LogP0.64
Rot. Bonds3

About 3-hydroxy-2-methyl-3-(oxan-2-yl)propanoic acid

3-hydroxy-2-methyl-3-(oxan-2-yl)propanoic acid (PubChem CID 67731056) has the molecular formula C9H16O4 and a molecular weight of 188.22 g/mol. Its IUPAC name is 3-hydroxy-2-methyl-3-(oxan-2-yl)propanoic acid.

Molecular Properties

Compound Name3-hydroxy-2-methyl-3-(oxan-2-yl)propanoic acid
PubChem CID67731056
Molecular FormulaC9H16O4
Molecular Weight188.22 g/mol
Exact Mass188.10
IUPAC Name3-hydroxy-2-methyl-3-(oxan-2-yl)propanoic acid
SMILESCC(C(=O)O)C(O)C1CCCCO1
InChIInChI=1S/C9H16O4/c1-6(9(11)12)8(10)7-4-2-3-5-13-7/h6-8,10H,2-5H2,1H3,(H,11,12)
InChIKeyQQILSLRMIRAGME-UHFFFAOYSA-N
XLogP0.64
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.22
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-hydroxy-3-methyl-4-(oxolan-2-yl)butan-2-one
CID 18338969
2-fluoro-2-(oxan-2-yl)acetic acid
CID 105431817
1-(oxolan-2-yl)propane-1,2-diol
CID 142778097
bis(oxan-2-yl)methanol
CID 173021788
(2S)-2-(methoxycarbonylamino)-2-[(2S)-oxan-2-yl]acetic acid
CID 129392106
2-(hydroxymethoxy)-1-(oxan-2-yl)propan-1-ol
CID 139940126
(2S)-2-[(2R)-oxan-2-yl]propan-1-ol
CID 102227489
(2R)-2-[(2R)-oxan-2-yl]propan-1-ol
CID 124662505
5-methyl-4-(oxan-2-yl)hexan-2-one
CID 176760505
3-(oxolan-2-yl)butanoic acid
CID 3727496
1,3-bis(oxan-2-yl)butan-1-ol
CID 173130770
(3S)-3-[(2S)-oxolan-2-yl]butanoic acid
CID 791005

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-methyl-3-(oxan-2-yl)propanoic acid?
The IUPAC name of 3-hydroxy-2-methyl-3-(oxan-2-yl)propanoic acid (CID 67731056) is 3-hydroxy-2-methyl-3-(oxan-2-yl)propanoic acid.
What is the SMILES notation for 3-hydroxy-2-methyl-3-(oxan-2-yl)propanoic acid?
The canonical SMILES for 3-hydroxy-2-methyl-3-(oxan-2-yl)propanoic acid is CC(C(=O)O)C(O)C1CCCCO1.
What is the InChIKey of 3-hydroxy-2-methyl-3-(oxan-2-yl)propanoic acid?
The InChIKey is QQILSLRMIRAGME-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O4/c1-6(9(11)12)8(10)7-4-2-3-5-13-7/h6-8,10H,2-5H2,1H3,(H,11,12).
What are the key properties of 3-hydroxy-2-methyl-3-(oxan-2-yl)propanoic acid?
3-hydroxy-2-methyl-3-(oxan-2-yl)propanoic acid has a molecular weight of 188.22 g/mol, XLogP of 0.64, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-methyl-3-(oxan-2-yl)propanoic acid is sourced from PubChem (CID 67731056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).