3-(1-adamantyloxy)propan-1-ol

C13H22O2 — CID 12966779

IUPAC3-(1-adamantyloxy)propan-1-ol
SMILESOCCCOC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C13H22O2/c14-2-1-3-15-13-7-10-4-11(8-13)6-12(5-10)9-13/h10-12,14H,1-9H2
InChIKeyGGBMJNNJKFAJNE-UHFFFAOYSA-N
MW210.32 g/mol
LogP2.35
Rot. Bonds4

About 3-(1-adamantyloxy)propan-1-ol

3-(1-adamantyloxy)propan-1-ol (PubChem CID 12966779) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is 3-(1-adamantyloxy)propan-1-ol.

Molecular Properties

Compound Name3-(1-adamantyloxy)propan-1-ol
PubChem CID12966779
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Name3-(1-adamantyloxy)propan-1-ol
SMILESOCCCOC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C13H22O2/c14-2-1-3-15-13-7-10-4-11(8-13)6-12(5-10)9-13/h10-12,14H,1-9H2
InChIKeyGGBMJNNJKFAJNE-UHFFFAOYSA-N
XLogP2.35
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1-adamantyloxy)propan-1-ol?
The IUPAC name of 3-(1-adamantyloxy)propan-1-ol (CID 12966779) is 3-(1-adamantyloxy)propan-1-ol.
What is the SMILES notation for 3-(1-adamantyloxy)propan-1-ol?
The canonical SMILES for 3-(1-adamantyloxy)propan-1-ol is OCCCOC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 3-(1-adamantyloxy)propan-1-ol?
The InChIKey is GGBMJNNJKFAJNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O2/c14-2-1-3-15-13-7-10-4-11(8-13)6-12(5-10)9-13/h10-12,14H,1-9H2.
What are the key properties of 3-(1-adamantyloxy)propan-1-ol?
3-(1-adamantyloxy)propan-1-ol has a molecular weight of 210.32 g/mol, XLogP of 2.35, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-adamantyloxy)propan-1-ol is sourced from PubChem (CID 12966779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).