2-(3-hydroxybutan-2-yloxy)-2-methyloctanoic acid

C13H26O4 — CID 103377742

IUPAC2-(3-hydroxybutan-2-yloxy)-2-methyloctanoic acid
SMILESCCCCCCC(C)(OC(C)C(C)O)C(=O)O
InChIInChI=1S/C13H26O4/c1-5-6-7-8-9-13(4,12(15)16)17-11(3)10(2)14/h10-11,14H,5-9H2,1-4H3,(H,15,16)
InChIKeyHBPISJLCVFPFAC-UHFFFAOYSA-N
MW246.35 g/mol
LogP2.59
Rot. Bonds9

About 2-(3-hydroxybutan-2-yloxy)-2-methyloctanoic acid

2-(3-hydroxybutan-2-yloxy)-2-methyloctanoic acid (PubChem CID 103377742) has the molecular formula C13H26O4 and a molecular weight of 246.35 g/mol. Its IUPAC name is 2-(3-hydroxybutan-2-yloxy)-2-methyloctanoic acid.

Molecular Properties

Compound Name2-(3-hydroxybutan-2-yloxy)-2-methyloctanoic acid
PubChem CID103377742
Molecular FormulaC13H26O4
Molecular Weight246.35 g/mol
Exact Mass246.18
IUPAC Name2-(3-hydroxybutan-2-yloxy)-2-methyloctanoic acid
SMILESCCCCCCC(C)(OC(C)C(C)O)C(=O)O
InChIInChI=1S/C13H26O4/c1-5-6-7-8-9-13(4,12(15)16)17-11(3)10(2)14/h10-11,14H,5-9H2,1-4H3,(H,15,16)
InChIKeyHBPISJLCVFPFAC-UHFFFAOYSA-N
XLogP2.59
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-ethoxy-2-methylnonanoic acid
CID 78969453
2-dodecoxy-2-methyltetradecanoic acid
CID 88959462
2-hydroxy-2-methylheptadecanoic acid
CID 19591844
(2R)-2-hydroxy-2-methyloctadecanoic acid
CID 172684339
4-hydroxy-2-methyl-2-octadecoxypentanoic acid
CID 88607524
hexyl 2-hydroxypropanoate;2-hydroxy-2-methyloctanoic acid
CID 175941066
2-heptyl-2-methylpropanedioic acid
CID 89147986
2-decyl-2-methyltetradecanoic acid
CID 611890
2,2-dimethyldocosanoic acid
CID 23471202
2-hexyl-2-methyldecanoic acid
CID 86051716
2-decyl-2-methylicosanoic acid
CID 174997379
2-(dihydroxymethyl)-2-hexadecyloctadecanoic acid
CID 154631851

Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxybutan-2-yloxy)-2-methyloctanoic acid?
The IUPAC name of 2-(3-hydroxybutan-2-yloxy)-2-methyloctanoic acid (CID 103377742) is 2-(3-hydroxybutan-2-yloxy)-2-methyloctanoic acid.
What is the SMILES notation for 2-(3-hydroxybutan-2-yloxy)-2-methyloctanoic acid?
The canonical SMILES for 2-(3-hydroxybutan-2-yloxy)-2-methyloctanoic acid is CCCCCCC(C)(OC(C)C(C)O)C(=O)O.
What is the InChIKey of 2-(3-hydroxybutan-2-yloxy)-2-methyloctanoic acid?
The InChIKey is HBPISJLCVFPFAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26O4/c1-5-6-7-8-9-13(4,12(15)16)17-11(3)10(2)14/h10-11,14H,5-9H2,1-4H3,(H,15,16).
What are the key properties of 2-(3-hydroxybutan-2-yloxy)-2-methyloctanoic acid?
2-(3-hydroxybutan-2-yloxy)-2-methyloctanoic acid has a molecular weight of 246.35 g/mol, XLogP of 2.59, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxybutan-2-yloxy)-2-methyloctanoic acid is sourced from PubChem (CID 103377742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).