1-(3-deuterioprop-2-enoxy)propan-2-ol

C6H12O2 — CID 59895552

IUPAC1-(3-deuterioprop-2-enoxy)propan-2-ol
SMILES[2H]/C=C/COCC(C)O
InChIInChI=1S/C6H12O2/c1-3-4-8-5-6(2)7/h3,6-7H,1,4-5H2,2H3/i1D/b3-1+
InChIKeyCJNXVNXBZXMHKG-BAIDXPIQSA-N
MW117.17 g/mol
LogP0.57
Rot. Bonds4

About 1-(3-deuterioprop-2-enoxy)propan-2-ol

1-(3-deuterioprop-2-enoxy)propan-2-ol (PubChem CID 59895552) has the molecular formula C6H12O2 and a molecular weight of 117.17 g/mol. Its IUPAC name is 1-(3-deuterioprop-2-enoxy)propan-2-ol.

Molecular Properties

Compound Name1-(3-deuterioprop-2-enoxy)propan-2-ol
PubChem CID59895552
Molecular FormulaC6H12O2
Molecular Weight117.17 g/mol
Exact Mass117.09
IUPAC Name1-(3-deuterioprop-2-enoxy)propan-2-ol
SMILES[2H]/C=C/COCC(C)O
InChIInChI=1S/C6H12O2/c1-3-4-8-5-6(2)7/h3,6-7H,1,4-5H2,2H3/i1D/b3-1+
InChIKeyCJNXVNXBZXMHKG-BAIDXPIQSA-N
XLogP0.57
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500117.17
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-deuterioprop-2-enoxy)propan-2-ol?
The IUPAC name of 1-(3-deuterioprop-2-enoxy)propan-2-ol (CID 59895552) is 1-(3-deuterioprop-2-enoxy)propan-2-ol.
What is the SMILES notation for 1-(3-deuterioprop-2-enoxy)propan-2-ol?
The canonical SMILES for 1-(3-deuterioprop-2-enoxy)propan-2-ol is [2H]/C=C/COCC(C)O.
What is the InChIKey of 1-(3-deuterioprop-2-enoxy)propan-2-ol?
The InChIKey is CJNXVNXBZXMHKG-BAIDXPIQSA-N. The full InChI is InChI=1S/C6H12O2/c1-3-4-8-5-6(2)7/h3,6-7H,1,4-5H2,2H3/i1D/b3-1+.
What are the key properties of 1-(3-deuterioprop-2-enoxy)propan-2-ol?
1-(3-deuterioprop-2-enoxy)propan-2-ol has a molecular weight of 117.17 g/mol, XLogP of 0.57, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-deuterioprop-2-enoxy)propan-2-ol is sourced from PubChem (CID 59895552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).