2-(hydroxymethylidene)-4-methylpentaneperoxoic acid

C7H12O4 — CID 87861469

IUPAC2-(hydroxymethylidene)-4-methylpentaneperoxoic acid
SMILESCC(C)CC(=CO)C(=O)OO
InChIInChI=1S/C7H12O4/c1-5(2)3-6(4-8)7(9)11-10/h4-5,8,10H,3H2,1-2H3
InChIKeySEFAVPGKXJWNMQ-UHFFFAOYSA-N
MW160.17 g/mol
LogP1.49
Rot. Bonds3

About 2-(hydroxymethylidene)-4-methylpentaneperoxoic acid

2-(hydroxymethylidene)-4-methylpentaneperoxoic acid (PubChem CID 87861469) has the molecular formula C7H12O4 and a molecular weight of 160.17 g/mol. Its IUPAC name is 2-(hydroxymethylidene)-4-methylpentaneperoxoic acid.

Molecular Properties

Compound Name2-(hydroxymethylidene)-4-methylpentaneperoxoic acid
PubChem CID87861469
Molecular FormulaC7H12O4
Molecular Weight160.17 g/mol
Exact Mass160.07
IUPAC Name2-(hydroxymethylidene)-4-methylpentaneperoxoic acid
SMILESCC(C)CC(=CO)C(=O)OO
InChIInChI=1S/C7H12O4/c1-5(2)3-6(4-8)7(9)11-10/h4-5,8,10H,3H2,1-2H3
InChIKeySEFAVPGKXJWNMQ-UHFFFAOYSA-N
XLogP1.49
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.17
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_D(5)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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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Related Compounds

(2Z)-2-ethylidene-4-methylpentanamide
CID 55290793
3-methylbutaneperoxoic acid;hydrate
CID 174845588
(Z)-2-(2-methylpropyl)pent-2-enoic acid
CID 18516543
calcium;hydride;3-methylbutaneperoxoic acid
CID 174798211
ethyl 2-(ethoxymethylidene)-4-methylpentanoate
CID 154330552
(4E)-4-(hydroxymethylidene)-2,6-dimethyloct-7-en-3-one
CID 21159772
dimethyl 2-(2-methylpropyl)-3-propan-2-ylbut-2-enedioate
CID 123205619
dibutyl (Z)-2-(2-methylpropyl)but-2-enedioate
CID 87865654
dipropyl 2,3-bis(2-methylpropyl)but-2-enedioate
CID 123952538
methyl (E)-3-hydroxy-2-(hydroxymethyl)prop-2-enoate
CID 89152868
3,6-dimethylhept-1-en-4-one
CID 10374543
3-methylbutanoic acid
CID 20849036

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethylidene)-4-methylpentaneperoxoic acid?
The IUPAC name of 2-(hydroxymethylidene)-4-methylpentaneperoxoic acid (CID 87861469) is 2-(hydroxymethylidene)-4-methylpentaneperoxoic acid.
What is the SMILES notation for 2-(hydroxymethylidene)-4-methylpentaneperoxoic acid?
The canonical SMILES for 2-(hydroxymethylidene)-4-methylpentaneperoxoic acid is CC(C)CC(=CO)C(=O)OO.
What is the InChIKey of 2-(hydroxymethylidene)-4-methylpentaneperoxoic acid?
The InChIKey is SEFAVPGKXJWNMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O4/c1-5(2)3-6(4-8)7(9)11-10/h4-5,8,10H,3H2,1-2H3.
What are the key properties of 2-(hydroxymethylidene)-4-methylpentaneperoxoic acid?
2-(hydroxymethylidene)-4-methylpentaneperoxoic acid has a molecular weight of 160.17 g/mol, XLogP of 1.49, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethylidene)-4-methylpentaneperoxoic acid is sourced from PubChem (CID 87861469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).