2-butoxy-2-propylpentanoic acid

C12H24O3 — CID 114989192

IUPAC2-butoxy-2-propylpentanoic acid
SMILESCCCCOC(CCC)(CCC)C(=O)O
InChIInChI=1S/C12H24O3/c1-4-7-10-15-12(8-5-2,9-6-3)11(13)14/h4-10H2,1-3H3,(H,13,14)
InChIKeyFARLJRHRDVJVBZ-UHFFFAOYSA-N
MW216.32 g/mol
LogP3.23
Rot. Bonds9

About 2-butoxy-2-propylpentanoic acid

2-butoxy-2-propylpentanoic acid (PubChem CID 114989192) has the molecular formula C12H24O3 and a molecular weight of 216.32 g/mol. Its IUPAC name is 2-butoxy-2-propylpentanoic acid.

Molecular Properties

Compound Name2-butoxy-2-propylpentanoic acid
PubChem CID114989192
Molecular FormulaC12H24O3
Molecular Weight216.32 g/mol
Exact Mass216.17
IUPAC Name2-butoxy-2-propylpentanoic acid
SMILESCCCCOC(CCC)(CCC)C(=O)O
InChIInChI=1S/C12H24O3/c1-4-7-10-15-12(8-5-2,9-6-3)11(13)14/h4-10H2,1-3H3,(H,13,14)
InChIKeyFARLJRHRDVJVBZ-UHFFFAOYSA-N
XLogP3.23
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.32
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(3-methoxypropoxy)-2-propylpentanoic acid
CID 114993502
2-butoxy-2-ethyloctadecanoic acid
CID 87089567
2-ethoxy-2-propylpentanoic acid
CID 78969603
2-(2-ethoxyethoxy)-2-propylpentanoic acid
CID 114993504
2-decoxy-2-ethylbutanoic acid
CID 138578040
2-hexoxy-2-octylbutanedioic acid
CID 54422145
2-(2-methylpropoxy)-2-propylpentanoic acid
CID 114989176
2-butoxypropane-1,2,3-tricarboxylic acid;4-(4-hydroxybutoxy)butan-1-ol
CID 87567102
2-[2-[2-(carboxymethoxy)ethoxy]ethoxy]-2-hexyloctanoic acid
CID 18318687
3-butoxy-3-ethyl-2-methylidenepentanoic acid
CID 87115747
2-dodecoxy-2-methyltetradecanoic acid
CID 88959462
2-[(2-methylpropan-2-yl)oxy]-2-propylpentanoic acid
CID 114989189

Frequently Asked Questions

What is the IUPAC name of 2-butoxy-2-propylpentanoic acid?
The IUPAC name of 2-butoxy-2-propylpentanoic acid (CID 114989192) is 2-butoxy-2-propylpentanoic acid.
What is the SMILES notation for 2-butoxy-2-propylpentanoic acid?
The canonical SMILES for 2-butoxy-2-propylpentanoic acid is CCCCOC(CCC)(CCC)C(=O)O.
What is the InChIKey of 2-butoxy-2-propylpentanoic acid?
The InChIKey is FARLJRHRDVJVBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O3/c1-4-7-10-15-12(8-5-2,9-6-3)11(13)14/h4-10H2,1-3H3,(H,13,14).
What are the key properties of 2-butoxy-2-propylpentanoic acid?
2-butoxy-2-propylpentanoic acid has a molecular weight of 216.32 g/mol, XLogP of 3.23, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxy-2-propylpentanoic acid is sourced from PubChem (CID 114989192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).