4-(3-hydroxybutan-2-yloxy)-2-methyloxane-4-carboxylic acid

C11H20O5 — CID 103377725

IUPAC4-(3-hydroxybutan-2-yloxy)-2-methyloxane-4-carboxylic acid
SMILESCC1CC(OC(C)C(C)O)(C(=O)O)CCO1
InChIInChI=1S/C11H20O5/c1-7-6-11(10(13)14,4-5-15-7)16-9(3)8(2)12/h7-9,12H,4-6H2,1-3H3,(H,13,14)
InChIKeyTTWHNYQIKSSULN-UHFFFAOYSA-N
MW232.28 g/mol
LogP0.79
Rot. Bonds4

About 4-(3-hydroxybutan-2-yloxy)-2-methyloxane-4-carboxylic acid

4-(3-hydroxybutan-2-yloxy)-2-methyloxane-4-carboxylic acid (PubChem CID 103377725) has the molecular formula C11H20O5 and a molecular weight of 232.28 g/mol. Its IUPAC name is 4-(3-hydroxybutan-2-yloxy)-2-methyloxane-4-carboxylic acid.

Molecular Properties

Compound Name4-(3-hydroxybutan-2-yloxy)-2-methyloxane-4-carboxylic acid
PubChem CID103377725
Molecular FormulaC11H20O5
Molecular Weight232.28 g/mol
Exact Mass232.13
IUPAC Name4-(3-hydroxybutan-2-yloxy)-2-methyloxane-4-carboxylic acid
SMILESCC1CC(OC(C)C(C)O)(C(=O)O)CCO1
InChIInChI=1S/C11H20O5/c1-7-6-11(10(13)14,4-5-15-7)16-9(3)8(2)12/h7-9,12H,4-6H2,1-3H3,(H,13,14)
InChIKeyTTWHNYQIKSSULN-UHFFFAOYSA-N
XLogP0.79
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3-hydroxybutan-2-yloxy)oxolane-3-carboxylic acid
CID 103377964
3-(3-hydroxybutan-2-yloxy)-2-methyloxolane-3-carboxylic acid
CID 103377770
1-(3-hydroxybutan-2-yloxy)cycloheptane-1-carboxylic acid
CID 103377832
1-(3-hydroxybutan-2-yloxy)cyclohexane-1-carboxylic acid
CID 103377699
3-(3-hydroxybutan-2-yloxy)-8-methyl-8-azabicyclo[3.2.1]octane-3-carboxylic acid
CID 103377903
1-(3-hydroxybutan-2-yloxy)-4-methoxycyclohexane-1-carboxylic acid
CID 103377847
4-amino-2-methyloxane-4-carboxylic acid
CID 10855758
4-(3-hydroxybutan-2-yloxy)-1-methylpiperidine-4-carboxylic acid
CID 103377739
(2R,3S,5R)-5-methyl-6-oxaspiro[2.5]octane-2-carboxylic acid
CID 124708919
2-ethyl-4-(3-hydroxybutan-2-yloxy)oxane-4-carbonitrile
CID 103376147
2,7-dimethyl-1,8-dioxaspiro[4.5]decane-2-carboxylic acid
CID 130585344
(2S)-4,4-difluoro-2-methyloxane
CID 125450788

Frequently Asked Questions

What is the IUPAC name of 4-(3-hydroxybutan-2-yloxy)-2-methyloxane-4-carboxylic acid?
The IUPAC name of 4-(3-hydroxybutan-2-yloxy)-2-methyloxane-4-carboxylic acid (CID 103377725) is 4-(3-hydroxybutan-2-yloxy)-2-methyloxane-4-carboxylic acid.
What is the SMILES notation for 4-(3-hydroxybutan-2-yloxy)-2-methyloxane-4-carboxylic acid?
The canonical SMILES for 4-(3-hydroxybutan-2-yloxy)-2-methyloxane-4-carboxylic acid is CC1CC(OC(C)C(C)O)(C(=O)O)CCO1.
What is the InChIKey of 4-(3-hydroxybutan-2-yloxy)-2-methyloxane-4-carboxylic acid?
The InChIKey is TTWHNYQIKSSULN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O5/c1-7-6-11(10(13)14,4-5-15-7)16-9(3)8(2)12/h7-9,12H,4-6H2,1-3H3,(H,13,14).
What are the key properties of 4-(3-hydroxybutan-2-yloxy)-2-methyloxane-4-carboxylic acid?
4-(3-hydroxybutan-2-yloxy)-2-methyloxane-4-carboxylic acid has a molecular weight of 232.28 g/mol, XLogP of 0.79, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-hydroxybutan-2-yloxy)-2-methyloxane-4-carboxylic acid is sourced from PubChem (CID 103377725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).