2-[1-(2-cyclohexylpropan-2-ylperoxy)ethyl]hexanoic acid

C17H32O4 — CID 87921322

IUPAC2-[1-(2-cyclohexylpropan-2-ylperoxy)ethyl]hexanoic acid
SMILESCCCCC(C(=O)O)C(C)OOC(C)(C)C1CCCCC1
InChIInChI=1S/C17H32O4/c1-5-6-12-15(16(18)19)13(2)20-21-17(3,4)14-10-8-7-9-11-14/h13-15H,5-12H2,1-4H3,(H,18,19)
InChIKeyVQHPXVSXHYRPIN-UHFFFAOYSA-N
MW300.44 g/mol
LogP4.57
Rot. Bonds9

About 2-[1-(2-cyclohexylpropan-2-ylperoxy)ethyl]hexanoic acid

2-[1-(2-cyclohexylpropan-2-ylperoxy)ethyl]hexanoic acid (PubChem CID 87921322) has the molecular formula C17H32O4 and a molecular weight of 300.44 g/mol. Its IUPAC name is 2-[1-(2-cyclohexylpropan-2-ylperoxy)ethyl]hexanoic acid.

Molecular Properties

Compound Name2-[1-(2-cyclohexylpropan-2-ylperoxy)ethyl]hexanoic acid
PubChem CID87921322
Molecular FormulaC17H32O4
Molecular Weight300.44 g/mol
Exact Mass300.23
IUPAC Name2-[1-(2-cyclohexylpropan-2-ylperoxy)ethyl]hexanoic acid
SMILESCCCCC(C(=O)O)C(C)OOC(C)(C)C1CCCCC1
InChIInChI=1S/C17H32O4/c1-5-6-12-15(16(18)19)13(2)20-21-17(3,4)14-10-8-7-9-11-14/h13-15H,5-12H2,1-4H3,(H,18,19)
InChIKeyVQHPXVSXHYRPIN-UHFFFAOYSA-N
XLogP4.57
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.44
LogP ≤ 54.57
H-Bond Donors ≤ 51
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-[1-(2,3,3-trimethylpentan-2-ylperoxy)ethyl]hexanoic acid
CID 21258716
2-cyclohexylpropan-2-yl 2-ethylhexaneperoxoate
CID 71344963
2-propan-2-ylperoxypropan-2-ylcyclohexane
CID 54182101
3-(2-cyclohexylpropan-2-yloxy)-2-methyl-3-oxopropanoic acid
CID 170442794
2-(1-hydroperoxypropylperoxy)propan-2-ylcyclohexane
CID 12509415
2-[1-(2-ethylhexylperoxy)ethyl]hexanoic acid
CID 175089366
2-butyl-3-methylbutanedioic acid;gold
CID 174979510
2-[4-(cyclohexylamino)-4-oxobutan-2-yl]hexanoic acid
CID 3125314
(2S)-2-[(2S)-4-(cyclohexylamino)-4-oxobutan-2-yl]hexanoic acid
CID 7008015
1-(2-cyclohexylpropan-2-ylperoxy)-7,7-dimethyloctan-1-ol
CID 142684694
2-(1-ethoxycarbonyloxyethyl)hexanoic acid
CID 122517241
(1,1-dicyclohexyl-2-methylhexyl)cyclohexane
CID 141441140

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-cyclohexylpropan-2-ylperoxy)ethyl]hexanoic acid?
The IUPAC name of 2-[1-(2-cyclohexylpropan-2-ylperoxy)ethyl]hexanoic acid (CID 87921322) is 2-[1-(2-cyclohexylpropan-2-ylperoxy)ethyl]hexanoic acid.
What is the SMILES notation for 2-[1-(2-cyclohexylpropan-2-ylperoxy)ethyl]hexanoic acid?
The canonical SMILES for 2-[1-(2-cyclohexylpropan-2-ylperoxy)ethyl]hexanoic acid is CCCCC(C(=O)O)C(C)OOC(C)(C)C1CCCCC1.
What is the InChIKey of 2-[1-(2-cyclohexylpropan-2-ylperoxy)ethyl]hexanoic acid?
The InChIKey is VQHPXVSXHYRPIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32O4/c1-5-6-12-15(16(18)19)13(2)20-21-17(3,4)14-10-8-7-9-11-14/h13-15H,5-12H2,1-4H3,(H,18,19).
What are the key properties of 2-[1-(2-cyclohexylpropan-2-ylperoxy)ethyl]hexanoic acid?
2-[1-(2-cyclohexylpropan-2-ylperoxy)ethyl]hexanoic acid has a molecular weight of 300.44 g/mol, XLogP of 4.57, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-cyclohexylpropan-2-ylperoxy)ethyl]hexanoic acid is sourced from PubChem (CID 87921322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).