7,7-dimethyloctanoic acid;5-(4-hydroxy-2-methylpentyl)peroxy-4-methylpentan-2-ol

C22H46O6 — CID 175557981

IUPAC7,7-dimethyloctanoic acid;5-(4-hydroxy-2-methylpentyl)peroxy-4-methylpentan-2-ol
SMILESCC(C)(C)CCCCCC(=O)O.CC(O)CC(C)COOCC(C)CC(C)O
InChIInChI=1S/C12H26O4.C10H20O2/c1-9(5-11(3)13)7-15-16-8-10(2)6-12(4)14;1-10(2,3)8-6-4-5-7-9(11)12/h9-14H,5-8H2,1-4H3;4-8H2,1-3H3,(H,11,12)
InChIKeyKAIMIMMRJZBUIU-UHFFFAOYSA-N
MW406.60 g/mol
LogP4.82
Rot. Bonds14

About 7,7-dimethyloctanoic acid;5-(4-hydroxy-2-methylpentyl)peroxy-4-methylpentan-2-ol

7,7-dimethyloctanoic acid;5-(4-hydroxy-2-methylpentyl)peroxy-4-methylpentan-2-ol (PubChem CID 175557981) has the molecular formula C22H46O6 and a molecular weight of 406.60 g/mol. Its IUPAC name is 7,7-dimethyloctanoic acid;5-(4-hydroxy-2-methylpentyl)peroxy-4-methylpentan-2-ol.

Molecular Properties

Compound Name7,7-dimethyloctanoic acid;5-(4-hydroxy-2-methylpentyl)peroxy-4-methylpentan-2-ol
PubChem CID175557981
Molecular FormulaC22H46O6
Molecular Weight406.60 g/mol
Exact Mass406.33
IUPAC Name7,7-dimethyloctanoic acid;5-(4-hydroxy-2-methylpentyl)peroxy-4-methylpentan-2-ol
SMILESCC(C)(C)CCCCCC(=O)O.CC(O)CC(C)COOCC(C)CC(C)O
InChIInChI=1S/C12H26O4.C10H20O2/c1-9(5-11(3)13)7-15-16-8-10(2)6-12(4)14;1-10(2,3)8-6-4-5-7-9(11)12/h9-14H,5-8H2,1-4H3;4-8H2,1-3H3,(H,11,12)
InChIKeyKAIMIMMRJZBUIU-UHFFFAOYSA-N
XLogP4.82
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.60
LogP ≤ 54.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

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CID 56844010
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CID 56844104
7,7-dimethyloctanoic acid;hafnium
CID 174685338
7,7-dimethyloctanoic acid;mercury
CID 159526990
6,6-dimethylheptanoic acid;7,7-dimethyloctanoic acid;iron
CID 56841408
alumane;7,7-dimethyloctanoic acid
CID 174339298
7,7-dimethyloctanoic acid;platinum
CID 174840120
6,6-dimethylheptanoic acid;7-methyloctanoic acid
CID 158485923
7,7-dimethyloctanoic acid;triethyl(2-hydroxypropyl)azanium
CID 174894299
cerium;bis(7,7-dimethyloctanoic acid);8-methylnonanoic acid
CID 170846310
copper;7,7-dimethyloctanoic acid;6-methylheptanoic acid
CID 91844645
cobalt;7,7-dimethyloctanoic acid;7-methyloctanoic acid
CID 170845955

Frequently Asked Questions

What is the IUPAC name of 7,7-dimethyloctanoic acid;5-(4-hydroxy-2-methylpentyl)peroxy-4-methylpentan-2-ol?
The IUPAC name of 7,7-dimethyloctanoic acid;5-(4-hydroxy-2-methylpentyl)peroxy-4-methylpentan-2-ol (CID 175557981) is 7,7-dimethyloctanoic acid;5-(4-hydroxy-2-methylpentyl)peroxy-4-methylpentan-2-ol.
What is the SMILES notation for 7,7-dimethyloctanoic acid;5-(4-hydroxy-2-methylpentyl)peroxy-4-methylpentan-2-ol?
The canonical SMILES for 7,7-dimethyloctanoic acid;5-(4-hydroxy-2-methylpentyl)peroxy-4-methylpentan-2-ol is CC(C)(C)CCCCCC(=O)O.CC(O)CC(C)COOCC(C)CC(C)O.
What is the InChIKey of 7,7-dimethyloctanoic acid;5-(4-hydroxy-2-methylpentyl)peroxy-4-methylpentan-2-ol?
The InChIKey is KAIMIMMRJZBUIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26O4.C10H20O2/c1-9(5-11(3)13)7-15-16-8-10(2)6-12(4)14;1-10(2,3)8-6-4-5-7-9(11)12/h9-14H,5-8H2,1-4H3;4-8H2,1-3H3,(H,11,12).
What are the key properties of 7,7-dimethyloctanoic acid;5-(4-hydroxy-2-methylpentyl)peroxy-4-methylpentan-2-ol?
7,7-dimethyloctanoic acid;5-(4-hydroxy-2-methylpentyl)peroxy-4-methylpentan-2-ol has a molecular weight of 406.60 g/mol, XLogP of 4.82, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-dimethyloctanoic acid;5-(4-hydroxy-2-methylpentyl)peroxy-4-methylpentan-2-ol is sourced from PubChem (CID 175557981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).