3-tert-butyl-6-(2-hydroxyethoxy)-6-oxohexanoic acid

C12H22O5 — CID 164741841

IUPAC3-tert-butyl-6-(2-hydroxyethoxy)-6-oxohexanoic acid
SMILESCC(C)(C)C(CCC(=O)OCCO)CC(=O)O
InChIInChI=1S/C12H22O5/c1-12(2,3)9(8-10(14)15)4-5-11(16)17-7-6-13/h9,13H,4-8H2,1-3H3,(H,14,15)
InChIKeyQSRNRUJDJODWDM-UHFFFAOYSA-N
MW246.30 g/mol
LogP1.44
Rot. Bonds7

About 3-tert-butyl-6-(2-hydroxyethoxy)-6-oxohexanoic acid

3-tert-butyl-6-(2-hydroxyethoxy)-6-oxohexanoic acid (PubChem CID 164741841) has the molecular formula C12H22O5 and a molecular weight of 246.30 g/mol. Its IUPAC name is 3-tert-butyl-6-(2-hydroxyethoxy)-6-oxohexanoic acid.

Molecular Properties

Compound Name3-tert-butyl-6-(2-hydroxyethoxy)-6-oxohexanoic acid
PubChem CID164741841
Molecular FormulaC12H22O5
Molecular Weight246.30 g/mol
Exact Mass246.15
IUPAC Name3-tert-butyl-6-(2-hydroxyethoxy)-6-oxohexanoic acid
SMILESCC(C)(C)C(CCC(=O)OCCO)CC(=O)O
InChIInChI=1S/C12H22O5/c1-12(2,3)9(8-10(14)15)4-5-11(16)17-7-6-13/h9,13H,4-8H2,1-3H3,(H,14,15)
InChIKeyQSRNRUJDJODWDM-UHFFFAOYSA-N
XLogP1.44
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.30
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-(2-hydroxyethyl)-5,5-dimethylhexanoate
CID 10241957
5-O-tert-butyl 1-O-(2-hydroxyethyl) pentanedioate
CID 151067581
(3R)-3-tert-butyl-11-oxo-11-phenylmethoxyundecanoic acid
CID 70303868
bis(bis(2-hydroxyethyl) butanedioate);pentanedioic acid
CID 175038974
6-O-(4,9-dihydroxy-2,2-dimethylnonan-3-yl) 1-O-(2-hydroxyethyl) hexanedioate
CID 87352199
(3-methoxy-3-methylbutyl) 4-(2-aminoethyl)-5,5-dimethylhexanoate
CID 106666154
2-hydroxyethyl propanoate;propanoic acid
CID 175568032
2-(2-methylpropoxy)ethyl 4-(2-aminoethyl)-5,5-dimethylhexanoate
CID 106448205
4-O-(2-hydroxyethyl) 1-O-propyl butanedioate
CID 87981334
6-(2-hydroxyethoxy)-4,5,5-trimethyl-6-oxohexanoic acid
CID 88734161
2-hydroxyethyl 4-methyl-5-oxohept-6-enoate
CID 174647647
4,4-dimethyl-3-(methylsulfonyloxymethyl)pentanoic acid
CID 166747011

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-6-(2-hydroxyethoxy)-6-oxohexanoic acid?
The IUPAC name of 3-tert-butyl-6-(2-hydroxyethoxy)-6-oxohexanoic acid (CID 164741841) is 3-tert-butyl-6-(2-hydroxyethoxy)-6-oxohexanoic acid.
What is the SMILES notation for 3-tert-butyl-6-(2-hydroxyethoxy)-6-oxohexanoic acid?
The canonical SMILES for 3-tert-butyl-6-(2-hydroxyethoxy)-6-oxohexanoic acid is CC(C)(C)C(CCC(=O)OCCO)CC(=O)O.
What is the InChIKey of 3-tert-butyl-6-(2-hydroxyethoxy)-6-oxohexanoic acid?
The InChIKey is QSRNRUJDJODWDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O5/c1-12(2,3)9(8-10(14)15)4-5-11(16)17-7-6-13/h9,13H,4-8H2,1-3H3,(H,14,15).
What are the key properties of 3-tert-butyl-6-(2-hydroxyethoxy)-6-oxohexanoic acid?
3-tert-butyl-6-(2-hydroxyethoxy)-6-oxohexanoic acid has a molecular weight of 246.30 g/mol, XLogP of 1.44, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-6-(2-hydroxyethoxy)-6-oxohexanoic acid is sourced from PubChem (CID 164741841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).