1-(1-adamantyloxy)-3-chloropropan-2-ol

C13H21ClO2 — CID 14612632

IUPAC1-(1-adamantyloxy)-3-chloropropan-2-ol
SMILESOC(CCl)COC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C13H21ClO2/c14-7-12(15)8-16-13-4-9-1-10(5-13)3-11(2-9)6-13/h9-12,15H,1-8H2
InChIKeyNVWGRFCCTNDBDN-UHFFFAOYSA-N
MW244.76 g/mol
LogP2.57
Rot. Bonds4

About 1-(1-adamantyloxy)-3-chloropropan-2-ol

1-(1-adamantyloxy)-3-chloropropan-2-ol (PubChem CID 14612632) has the molecular formula C13H21ClO2 and a molecular weight of 244.76 g/mol. Its IUPAC name is 1-(1-adamantyloxy)-3-chloropropan-2-ol.

Molecular Properties

Compound Name1-(1-adamantyloxy)-3-chloropropan-2-ol
PubChem CID14612632
Molecular FormulaC13H21ClO2
Molecular Weight244.76 g/mol
Exact Mass244.12
IUPAC Name1-(1-adamantyloxy)-3-chloropropan-2-ol
SMILESOC(CCl)COC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C13H21ClO2/c14-7-12(15)8-16-13-4-9-1-10(5-13)3-11(2-9)6-13/h9-12,15H,1-8H2
InChIKeyNVWGRFCCTNDBDN-UHFFFAOYSA-N
XLogP2.57
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.76
LogP ≤ 52.57
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 1-(1-adamantyloxy)-3-chloropropan-2-ol?
The IUPAC name of 1-(1-adamantyloxy)-3-chloropropan-2-ol (CID 14612632) is 1-(1-adamantyloxy)-3-chloropropan-2-ol.
What is the SMILES notation for 1-(1-adamantyloxy)-3-chloropropan-2-ol?
The canonical SMILES for 1-(1-adamantyloxy)-3-chloropropan-2-ol is OC(CCl)COC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(1-adamantyloxy)-3-chloropropan-2-ol?
The InChIKey is NVWGRFCCTNDBDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21ClO2/c14-7-12(15)8-16-13-4-9-1-10(5-13)3-11(2-9)6-13/h9-12,15H,1-8H2.
What are the key properties of 1-(1-adamantyloxy)-3-chloropropan-2-ol?
1-(1-adamantyloxy)-3-chloropropan-2-ol has a molecular weight of 244.76 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyloxy)-3-chloropropan-2-ol is sourced from PubChem (CID 14612632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).