2-(hydroperoxymethyl)-2-propylpentanoic acid

C9H18O4 — CID 89126007

IUPAC2-(hydroperoxymethyl)-2-propylpentanoic acid
SMILESCCCC(CCC)(COO)C(=O)O
InChIInChI=1S/C9H18O4/c1-3-5-9(6-4-2,7-13-12)8(10)11/h12H,3-7H2,1-2H3,(H,10,11)
InChIKeyJDOMUYZLDVUCKO-UHFFFAOYSA-N
MW190.24 g/mol
LogP2.15
Rot. Bonds7

About 2-(hydroperoxymethyl)-2-propylpentanoic acid

2-(hydroperoxymethyl)-2-propylpentanoic acid (PubChem CID 89126007) has the molecular formula C9H18O4 and a molecular weight of 190.24 g/mol. Its IUPAC name is 2-(hydroperoxymethyl)-2-propylpentanoic acid.

Molecular Properties

Compound Name2-(hydroperoxymethyl)-2-propylpentanoic acid
PubChem CID89126007
Molecular FormulaC9H18O4
Molecular Weight190.24 g/mol
Exact Mass190.12
IUPAC Name2-(hydroperoxymethyl)-2-propylpentanoic acid
SMILESCCCC(CCC)(COO)C(=O)O
InChIInChI=1S/C9H18O4/c1-3-5-9(6-4-2,7-13-12)8(10)11/h12H,3-7H2,1-2H3,(H,10,11)
InChIKeyJDOMUYZLDVUCKO-UHFFFAOYSA-N
XLogP2.15
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.24
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

2-(2-ethoxyethoxymethyl)-2-ethylpentanoic acid
CID 90299737
2-hexyl-2-propylnonanoic acid
CID 25095857
2-(cyanomethyl)-2-propylpentanoic acid
CID 144903309
1-hydroperoxy-2-(hydroperoxymethyl)-2-methylpentane
CID 87349470
2-ethoxy-2-propylpentanoic acid
CID 78969603
5,5-dimethyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-propylhexanoic acid
CID 106488336
2-(oxiran-2-ylmethyl)-2-propylpentanoic acid
CID 54326407
2-(methoxymethyl)-2-methylpentanoic acid
CID 23056513
2-dodecyl-2-octyltetradecanoic acid
CID 24889792
2,2-dihexyldecanoic acid
CID 57072933
2,9-dihexyl-2,9-dioctyldecanedioic acid
CID 172763339
2-ethyl-2-propylnonanedioic acid
CID 162230582

Frequently Asked Questions

What is the IUPAC name of 2-(hydroperoxymethyl)-2-propylpentanoic acid?
The IUPAC name of 2-(hydroperoxymethyl)-2-propylpentanoic acid (CID 89126007) is 2-(hydroperoxymethyl)-2-propylpentanoic acid.
What is the SMILES notation for 2-(hydroperoxymethyl)-2-propylpentanoic acid?
The canonical SMILES for 2-(hydroperoxymethyl)-2-propylpentanoic acid is CCCC(CCC)(COO)C(=O)O.
What is the InChIKey of 2-(hydroperoxymethyl)-2-propylpentanoic acid?
The InChIKey is JDOMUYZLDVUCKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O4/c1-3-5-9(6-4-2,7-13-12)8(10)11/h12H,3-7H2,1-2H3,(H,10,11).
What are the key properties of 2-(hydroperoxymethyl)-2-propylpentanoic acid?
2-(hydroperoxymethyl)-2-propylpentanoic acid has a molecular weight of 190.24 g/mol, XLogP of 2.15, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroperoxymethyl)-2-propylpentanoic acid is sourced from PubChem (CID 89126007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).