(2R)-2-hydroperoxyoctadecanoate

C18H35O4- — CID 146170934

IUPAC(2R)-2-hydroperoxyoctadecanoate
SMILESCCCCCCCCCCCCCCCC[C@@H](OO)C(=O)[O-]
InChIInChI=1S/C18H36O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(22-21)18(19)20/h17,21H,2-16H2,1H3,(H,19,20)/p-1/t17-/m1/s1
InChIKeyWWJRXRMKUGIUFF-QGZVFWFLSA-M
MW315.47 g/mol
LogP4.47
Rot. Bonds17

About (2R)-2-hydroperoxyoctadecanoate

(2R)-2-hydroperoxyoctadecanoate (PubChem CID 146170934) has the molecular formula C18H35O4- and a molecular weight of 315.47 g/mol. Its IUPAC name is (2R)-2-hydroperoxyoctadecanoate.

Molecular Properties

Compound Name(2R)-2-hydroperoxyoctadecanoate
PubChem CID146170934
Molecular FormulaC18H35O4-
Molecular Weight315.47 g/mol
Exact Mass315.25
IUPAC Name(2R)-2-hydroperoxyoctadecanoate
SMILESCCCCCCCCCCCCCCCC[C@@H](OO)C(=O)[O-]
InChIInChI=1S/C18H36O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(22-21)18(19)20/h17,21H,2-16H2,1H3,(H,19,20)/p-1/t17-/m1/s1
InChIKeyWWJRXRMKUGIUFF-QGZVFWFLSA-M
XLogP4.47
TPSA69.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.47
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

2,3-dioctadecylbutanedioate
CID 21183582
2-methoxyhexadecanoic acid
CID 656825
2-methoxytetracosanoic acid
CID 10453501
2-methoxypentacosanoic acid
CID 10476799
potassium 2-phenoxyundecanoate
CID 70350230
sodium 2-phenoxyoctadecanoate
CID 141463853
(2S)-2-hydroxyoctadecanoate
CID 21145041
2-butylnonanoate
CID 20977072
(2S)-2-butyloctanoate
CID 86308644
disodium;2-undecylpropanedioate
CID 139411931
dilithium;2-decylpropanedioate
CID 139411609
disilver;2-nonylpropanedioate
CID 22008246

Frequently Asked Questions

What is the IUPAC name of (2R)-2-hydroperoxyoctadecanoate?
The IUPAC name of (2R)-2-hydroperoxyoctadecanoate (CID 146170934) is (2R)-2-hydroperoxyoctadecanoate.
What is the SMILES notation for (2R)-2-hydroperoxyoctadecanoate?
The canonical SMILES for (2R)-2-hydroperoxyoctadecanoate is CCCCCCCCCCCCCCCC[C@@H](OO)C(=O)[O-].
What is the InChIKey of (2R)-2-hydroperoxyoctadecanoate?
The InChIKey is WWJRXRMKUGIUFF-QGZVFWFLSA-M. The full InChI is InChI=1S/C18H36O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(22-21)18(19)20/h17,21H,2-16H2,1H3,(H,19,20)/p-1/t17-/m1/s1.
What are the key properties of (2R)-2-hydroperoxyoctadecanoate?
(2R)-2-hydroperoxyoctadecanoate has a molecular weight of 315.47 g/mol, XLogP of 4.47, 17 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-hydroperoxyoctadecanoate is sourced from PubChem (CID 146170934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).