(4R)-4-[(2-methoxy-2-adamantyl)peroxy]pentan-1-ol

C16H28O4 — CID 89171579

IUPAC(4R)-4-[(2-methoxy-2-adamantyl)peroxy]pentan-1-ol
SMILESCOC1(OO[C@H](C)CCCO)C2CC3CC(C2)CC1C3
InChIInChI=1S/C16H28O4/c1-11(4-3-5-17)19-20-16(18-2)14-7-12-6-13(9-14)10-15(16)8-12/h11-15,17H,3-10H2,1-2H3/t11-,12?,13?,14?,15?,16?/m1/s1
InChIKeyIJNICCZXNSVWDG-WFWUXJIDSA-N
MW284.40 g/mol
LogP2.89
Rot. Bonds7

About (4R)-4-[(2-methoxy-2-adamantyl)peroxy]pentan-1-ol

(4R)-4-[(2-methoxy-2-adamantyl)peroxy]pentan-1-ol (PubChem CID 89171579) has the molecular formula C16H28O4 and a molecular weight of 284.40 g/mol. Its IUPAC name is (4R)-4-[(2-methoxy-2-adamantyl)peroxy]pentan-1-ol.

Molecular Properties

Compound Name(4R)-4-[(2-methoxy-2-adamantyl)peroxy]pentan-1-ol
PubChem CID89171579
Molecular FormulaC16H28O4
Molecular Weight284.40 g/mol
Exact Mass284.20
IUPAC Name(4R)-4-[(2-methoxy-2-adamantyl)peroxy]pentan-1-ol
SMILESCOC1(OO[C@H](C)CCCO)C2CC3CC(C2)CC1C3
InChIInChI=1S/C16H28O4/c1-11(4-3-5-17)19-20-16(18-2)14-7-12-6-13(9-14)10-15(16)8-12/h11-15,17H,3-10H2,1-2H3/t11-,12?,13?,14?,15?,16?/m1/s1
InChIKeyIJNICCZXNSVWDG-WFWUXJIDSA-N
XLogP2.89
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(2-methoxy-2-adamantyl)peroxy]pentan-1-ol?
The IUPAC name of (4R)-4-[(2-methoxy-2-adamantyl)peroxy]pentan-1-ol (CID 89171579) is (4R)-4-[(2-methoxy-2-adamantyl)peroxy]pentan-1-ol.
What is the SMILES notation for (4R)-4-[(2-methoxy-2-adamantyl)peroxy]pentan-1-ol?
The canonical SMILES for (4R)-4-[(2-methoxy-2-adamantyl)peroxy]pentan-1-ol is COC1(OO[C@H](C)CCCO)C2CC3CC(C2)CC1C3.
What is the InChIKey of (4R)-4-[(2-methoxy-2-adamantyl)peroxy]pentan-1-ol?
The InChIKey is IJNICCZXNSVWDG-WFWUXJIDSA-N. The full InChI is InChI=1S/C16H28O4/c1-11(4-3-5-17)19-20-16(18-2)14-7-12-6-13(9-14)10-15(16)8-12/h11-15,17H,3-10H2,1-2H3/t11-,12?,13?,14?,15?,16?/m1/s1.
What are the key properties of (4R)-4-[(2-methoxy-2-adamantyl)peroxy]pentan-1-ol?
(4R)-4-[(2-methoxy-2-adamantyl)peroxy]pentan-1-ol has a molecular weight of 284.40 g/mol, XLogP of 2.89, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[(2-methoxy-2-adamantyl)peroxy]pentan-1-ol is sourced from PubChem (CID 89171579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).