2-(2-methylbutan-2-ylperoxy)heptanoic acid

C12H24O4 — CID 87434015

IUPAC2-(2-methylbutan-2-ylperoxy)heptanoic acid
SMILESCCCCCC(OOC(C)(C)CC)C(=O)O
InChIInChI=1S/C12H24O4/c1-5-7-8-9-10(11(13)14)15-16-12(3,4)6-2/h10H,5-9H2,1-4H3,(H,13,14)
InChIKeyVVJLUXFDOZFKHI-UHFFFAOYSA-N
MW232.32 g/mol
LogP3.16
Rot. Bonds9

About 2-(2-methylbutan-2-ylperoxy)heptanoic acid

2-(2-methylbutan-2-ylperoxy)heptanoic acid (PubChem CID 87434015) has the molecular formula C12H24O4 and a molecular weight of 232.32 g/mol. Its IUPAC name is 2-(2-methylbutan-2-ylperoxy)heptanoic acid.

Molecular Properties

Compound Name2-(2-methylbutan-2-ylperoxy)heptanoic acid
PubChem CID87434015
Molecular FormulaC12H24O4
Molecular Weight232.32 g/mol
Exact Mass232.17
IUPAC Name2-(2-methylbutan-2-ylperoxy)heptanoic acid
SMILESCCCCCC(OOC(C)(C)CC)C(=O)O
InChIInChI=1S/C12H24O4/c1-5-7-8-9-10(11(13)14)15-16-12(3,4)6-2/h10H,5-9H2,1-4H3,(H,13,14)
InChIKeyVVJLUXFDOZFKHI-UHFFFAOYSA-N
XLogP3.16
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.32
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-methylbutan-2-ylperoxy)hexanoic acid
CID 22590317
7,7-dimethyl-2-(2-methylpentan-2-ylperoxy)octanoic acid
CID 18381158
2-tert-butylperoxy-8-ethyldodecanoic acid
CID 151967277
2-aminooxyheptanoic acid
CID 88524492
2-methoxytetracosanoic acid
CID 10453501
2-methoxyhexadecanoic acid
CID 656825
2-bromooxyheptanoic acid
CID 151321599
2-methoxypentacosanoic acid
CID 10476799
2-(2-methylbutan-2-yloxycarbonyl)decanoic acid
CID 171781427
2-ethoxyicosanoic acid
CID 86106777
2-[2,2-bis(2-methylbutan-2-ylperoxy)propyl]hexanoic acid
CID 21275779
2-decoxydecanoic acid
CID 152638766

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylbutan-2-ylperoxy)heptanoic acid?
The IUPAC name of 2-(2-methylbutan-2-ylperoxy)heptanoic acid (CID 87434015) is 2-(2-methylbutan-2-ylperoxy)heptanoic acid.
What is the SMILES notation for 2-(2-methylbutan-2-ylperoxy)heptanoic acid?
The canonical SMILES for 2-(2-methylbutan-2-ylperoxy)heptanoic acid is CCCCCC(OOC(C)(C)CC)C(=O)O.
What is the InChIKey of 2-(2-methylbutan-2-ylperoxy)heptanoic acid?
The InChIKey is VVJLUXFDOZFKHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O4/c1-5-7-8-9-10(11(13)14)15-16-12(3,4)6-2/h10H,5-9H2,1-4H3,(H,13,14).
What are the key properties of 2-(2-methylbutan-2-ylperoxy)heptanoic acid?
2-(2-methylbutan-2-ylperoxy)heptanoic acid has a molecular weight of 232.32 g/mol, XLogP of 3.16, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylbutan-2-ylperoxy)heptanoic acid is sourced from PubChem (CID 87434015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).