(2-hydroperoxy-2-adamantyl)methanol

C11H18O3 — CID 11469673

IUPAC(2-hydroperoxy-2-adamantyl)methanol
SMILESOCC1(OO)C2CC3CC(C2)CC1C3
InChIInChI=1S/C11H18O3/c12-6-11(14-13)9-2-7-1-8(4-9)5-10(11)3-7/h7-10,12-13H,1-6H2
InChIKeyDMKDWOKWIVGNKH-UHFFFAOYSA-N
MW198.26 g/mol
LogP1.66
Rot. Bonds2

About (2-hydroperoxy-2-adamantyl)methanol

(2-hydroperoxy-2-adamantyl)methanol (PubChem CID 11469673) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is (2-hydroperoxy-2-adamantyl)methanol.

Molecular Properties

Compound Name(2-hydroperoxy-2-adamantyl)methanol
PubChem CID11469673
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Name(2-hydroperoxy-2-adamantyl)methanol
SMILESOCC1(OO)C2CC3CC(C2)CC1C3
InChIInChI=1S/C11H18O3/c12-6-11(14-13)9-2-7-1-8(4-9)5-10(11)3-7/h7-10,12-13H,1-6H2
InChIKeyDMKDWOKWIVGNKH-UHFFFAOYSA-N
XLogP1.66
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 51.66
H-Bond Donors ≤ 52
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-Adamantanemethanol
CID 13291731
1,2-Dihydroxyadamantane
CID 12426268
2-(Hydroxymethyl)adamantan-2-ol
CID 14417079
2-Hydroxy-2-(3-hydroxypropyl)adamantane
CID 14913337
2-Hydroxy-2-(2-hydroxyethyl)adamantane
CID 24999293
2-(4-Hydroxybutyl)adamantane
CID 129795276
(5S,7R)-adamantane-1,2-diol
CID 10130150
Pentacyclo[7.3.1.1^{4,12}.0^{2,7}.0^{6,11}]tetradecane-1,2-diol
CID 132508459
(2R,6S,7R,9S)-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecane-1,2-diol
CID 134847786
Adamantane-1,2-diol
CID 139069186
2-(3-Hydroxy-prop-1-ynyl)-adamantan-2-ol
CID 543935
1,6-Methanonaphthalene-1,9(2H)-diol, octahydro-, (1alpha,4aalpha,6beta,8aalpha,9S*)-
CID 566110

Frequently Asked Questions

What is the IUPAC name of (2-hydroperoxy-2-adamantyl)methanol?
The IUPAC name of (2-hydroperoxy-2-adamantyl)methanol (CID 11469673) is (2-hydroperoxy-2-adamantyl)methanol.
What is the SMILES notation for (2-hydroperoxy-2-adamantyl)methanol?
The canonical SMILES for (2-hydroperoxy-2-adamantyl)methanol is OCC1(OO)C2CC3CC(C2)CC1C3.
What is the InChIKey of (2-hydroperoxy-2-adamantyl)methanol?
The InChIKey is DMKDWOKWIVGNKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O3/c12-6-11(14-13)9-2-7-1-8(4-9)5-10(11)3-7/h7-10,12-13H,1-6H2.
What are the key properties of (2-hydroperoxy-2-adamantyl)methanol?
(2-hydroperoxy-2-adamantyl)methanol has a molecular weight of 198.26 g/mol, XLogP of 1.66, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroperoxy-2-adamantyl)methanol is sourced from PubChem (CID 11469673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).