3-hydroperoxy-4,4-dimethyl-2-methylidenepentanoic acid

C8H14O4 — CID 15082507

IUPAC3-hydroperoxy-4,4-dimethyl-2-methylidenepentanoic acid
SMILESC=C(C(=O)O)C(OO)C(C)(C)C
InChIInChI=1S/C8H14O4/c1-5(7(9)10)6(12-11)8(2,3)4/h6,11H,1H2,2-4H3,(H,9,10)
InChIKeyUQOGHKPVIPOMJZ-UHFFFAOYSA-N
MW174.20 g/mol
LogP1.53
Rot. Bonds3

About 3-hydroperoxy-4,4-dimethyl-2-methylidenepentanoic acid

3-hydroperoxy-4,4-dimethyl-2-methylidenepentanoic acid (PubChem CID 15082507) has the molecular formula C8H14O4 and a molecular weight of 174.20 g/mol. Its IUPAC name is 3-hydroperoxy-4,4-dimethyl-2-methylidenepentanoic acid.

Molecular Properties

Compound Name3-hydroperoxy-4,4-dimethyl-2-methylidenepentanoic acid
PubChem CID15082507
Molecular FormulaC8H14O4
Molecular Weight174.20 g/mol
Exact Mass174.09
IUPAC Name3-hydroperoxy-4,4-dimethyl-2-methylidenepentanoic acid
SMILESC=C(C(=O)O)C(OO)C(C)(C)C
InChIInChI=1S/C8H14O4/c1-5(7(9)10)6(12-11)8(2,3)4/h6,11H,1H2,2-4H3,(H,9,10)
InChIKeyUQOGHKPVIPOMJZ-UHFFFAOYSA-N
XLogP1.53
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.20
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-hydroperoxy-4,4-dimethyl-2-methylidenepentanoic acid?
The IUPAC name of 3-hydroperoxy-4,4-dimethyl-2-methylidenepentanoic acid (CID 15082507) is 3-hydroperoxy-4,4-dimethyl-2-methylidenepentanoic acid.
What is the SMILES notation for 3-hydroperoxy-4,4-dimethyl-2-methylidenepentanoic acid?
The canonical SMILES for 3-hydroperoxy-4,4-dimethyl-2-methylidenepentanoic acid is C=C(C(=O)O)C(OO)C(C)(C)C.
What is the InChIKey of 3-hydroperoxy-4,4-dimethyl-2-methylidenepentanoic acid?
The InChIKey is UQOGHKPVIPOMJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O4/c1-5(7(9)10)6(12-11)8(2,3)4/h6,11H,1H2,2-4H3,(H,9,10).
What are the key properties of 3-hydroperoxy-4,4-dimethyl-2-methylidenepentanoic acid?
3-hydroperoxy-4,4-dimethyl-2-methylidenepentanoic acid has a molecular weight of 174.20 g/mol, XLogP of 1.53, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroperoxy-4,4-dimethyl-2-methylidenepentanoic acid is sourced from PubChem (CID 15082507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).