2-(3-hydroxypropoxy)-4-methoxy-4-methylpentanoic acid

C10H20O5 — CID 106676696

IUPAC2-(3-hydroxypropoxy)-4-methoxy-4-methylpentanoic acid
SMILESCOC(C)(C)CC(OCCCO)C(=O)O
InChIInChI=1S/C10H20O5/c1-10(2,14-3)7-8(9(12)13)15-6-4-5-11/h8,11H,4-7H2,1-3H3,(H,12,13)
InChIKeyDFRSRTUTJYYVES-UHFFFAOYSA-N
MW220.26 g/mol
LogP0.65
Rot. Bonds8

About 2-(3-hydroxypropoxy)-4-methoxy-4-methylpentanoic acid

2-(3-hydroxypropoxy)-4-methoxy-4-methylpentanoic acid (PubChem CID 106676696) has the molecular formula C10H20O5 and a molecular weight of 220.26 g/mol. Its IUPAC name is 2-(3-hydroxypropoxy)-4-methoxy-4-methylpentanoic acid.

Molecular Properties

Compound Name2-(3-hydroxypropoxy)-4-methoxy-4-methylpentanoic acid
PubChem CID106676696
Molecular FormulaC10H20O5
Molecular Weight220.26 g/mol
Exact Mass220.13
IUPAC Name2-(3-hydroxypropoxy)-4-methoxy-4-methylpentanoic acid
SMILESCOC(C)(C)CC(OCCCO)C(=O)O
InChIInChI=1S/C10H20O5/c1-10(2,14-3)7-8(9(12)13)15-6-4-5-11/h8,11H,4-7H2,1-3H3,(H,12,13)
InChIKeyDFRSRTUTJYYVES-UHFFFAOYSA-N
XLogP0.65
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.26
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxypropoxy)-4-methoxy-4-methylpentanoic acid?
The IUPAC name of 2-(3-hydroxypropoxy)-4-methoxy-4-methylpentanoic acid (CID 106676696) is 2-(3-hydroxypropoxy)-4-methoxy-4-methylpentanoic acid.
What is the SMILES notation for 2-(3-hydroxypropoxy)-4-methoxy-4-methylpentanoic acid?
The canonical SMILES for 2-(3-hydroxypropoxy)-4-methoxy-4-methylpentanoic acid is COC(C)(C)CC(OCCCO)C(=O)O.
What is the InChIKey of 2-(3-hydroxypropoxy)-4-methoxy-4-methylpentanoic acid?
The InChIKey is DFRSRTUTJYYVES-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O5/c1-10(2,14-3)7-8(9(12)13)15-6-4-5-11/h8,11H,4-7H2,1-3H3,(H,12,13).
What are the key properties of 2-(3-hydroxypropoxy)-4-methoxy-4-methylpentanoic acid?
2-(3-hydroxypropoxy)-4-methoxy-4-methylpentanoic acid has a molecular weight of 220.26 g/mol, XLogP of 0.65, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxypropoxy)-4-methoxy-4-methylpentanoic acid is sourced from PubChem (CID 106676696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).