2-hydroxy-2-(4-methylpentoxy)acetic acid

C8H16O4 — CID 91442812

IUPAC2-hydroxy-2-(4-methylpentoxy)acetic acid
SMILESCC(C)CCCOC(O)C(=O)O
InChIInChI=1S/C8H16O4/c1-6(2)4-3-5-12-8(11)7(9)10/h6,8,11H,3-5H2,1-2H3,(H,9,10)
InChIKeyHLVWPKPLRVJDPE-UHFFFAOYSA-N
MW176.21 g/mol
LogP0.84
Rot. Bonds6

About 2-hydroxy-2-(4-methylpentoxy)acetic acid

2-hydroxy-2-(4-methylpentoxy)acetic acid (PubChem CID 91442812) has the molecular formula C8H16O4 and a molecular weight of 176.21 g/mol. Its IUPAC name is 2-hydroxy-2-(4-methylpentoxy)acetic acid.

Molecular Properties

Compound Name2-hydroxy-2-(4-methylpentoxy)acetic acid
PubChem CID91442812
Molecular FormulaC8H16O4
Molecular Weight176.21 g/mol
Exact Mass176.10
IUPAC Name2-hydroxy-2-(4-methylpentoxy)acetic acid
SMILESCC(C)CCCOC(O)C(=O)O
InChIInChI=1S/C8H16O4/c1-6(2)4-3-5-12-8(11)7(9)10/h6,8,11H,3-5H2,1-2H3,(H,9,10)
InChIKeyHLVWPKPLRVJDPE-UHFFFAOYSA-N
XLogP0.84
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.21
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-(4-methylpentoxy)acetic acid?
The IUPAC name of 2-hydroxy-2-(4-methylpentoxy)acetic acid (CID 91442812) is 2-hydroxy-2-(4-methylpentoxy)acetic acid.
What is the SMILES notation for 2-hydroxy-2-(4-methylpentoxy)acetic acid?
The canonical SMILES for 2-hydroxy-2-(4-methylpentoxy)acetic acid is CC(C)CCCOC(O)C(=O)O.
What is the InChIKey of 2-hydroxy-2-(4-methylpentoxy)acetic acid?
The InChIKey is HLVWPKPLRVJDPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O4/c1-6(2)4-3-5-12-8(11)7(9)10/h6,8,11H,3-5H2,1-2H3,(H,9,10).
What are the key properties of 2-hydroxy-2-(4-methylpentoxy)acetic acid?
2-hydroxy-2-(4-methylpentoxy)acetic acid has a molecular weight of 176.21 g/mol, XLogP of 0.84, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-(4-methylpentoxy)acetic acid is sourced from PubChem (CID 91442812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).