3-(chloromethoxymethyl)adamantan-1-ol

C12H19ClO2 — CID 58669022

IUPAC3-(chloromethoxymethyl)adamantan-1-ol
SMILESOC12CC3CC(C1)CC(COCCl)(C3)C2
InChIInChI=1S/C12H19ClO2/c13-8-15-7-11-2-9-1-10(3-11)5-12(14,4-9)6-11/h9-10,14H,1-8H2
InChIKeyYPNVGIZHBQQQAG-UHFFFAOYSA-N
MW230.73 g/mol
LogP2.53
Rot. Bonds3

About 3-(chloromethoxymethyl)adamantan-1-ol

3-(chloromethoxymethyl)adamantan-1-ol (PubChem CID 58669022) has the molecular formula C12H19ClO2 and a molecular weight of 230.73 g/mol. Its IUPAC name is 3-(chloromethoxymethyl)adamantan-1-ol.

Molecular Properties

Compound Name3-(chloromethoxymethyl)adamantan-1-ol
PubChem CID58669022
Molecular FormulaC12H19ClO2
Molecular Weight230.73 g/mol
Exact Mass230.11
IUPAC Name3-(chloromethoxymethyl)adamantan-1-ol
SMILESOC12CC3CC(C1)CC(COCCl)(C3)C2
InChIInChI=1S/C12H19ClO2/c13-8-15-7-11-2-9-1-10(3-11)5-12(14,4-9)6-11/h9-10,14H,1-8H2
InChIKeyYPNVGIZHBQQQAG-UHFFFAOYSA-N
XLogP2.53
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.73
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(chloromethoxymethyl)adamantan-1-ol?
The IUPAC name of 3-(chloromethoxymethyl)adamantan-1-ol (CID 58669022) is 3-(chloromethoxymethyl)adamantan-1-ol.
What is the SMILES notation for 3-(chloromethoxymethyl)adamantan-1-ol?
The canonical SMILES for 3-(chloromethoxymethyl)adamantan-1-ol is OC12CC3CC(C1)CC(COCCl)(C3)C2.
What is the InChIKey of 3-(chloromethoxymethyl)adamantan-1-ol?
The InChIKey is YPNVGIZHBQQQAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19ClO2/c13-8-15-7-11-2-9-1-10(3-11)5-12(14,4-9)6-11/h9-10,14H,1-8H2.
What are the key properties of 3-(chloromethoxymethyl)adamantan-1-ol?
3-(chloromethoxymethyl)adamantan-1-ol has a molecular weight of 230.73 g/mol, XLogP of 2.53, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethoxymethyl)adamantan-1-ol is sourced from PubChem (CID 58669022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).