1-prop-2-enoxypropan-2-ol

C6H12O2 — CID 542178

IUPAC1-prop-2-enoxypropan-2-ol
SMILESC=CCOCC(C)O
InChIInChI=1S/C6H12O2/c1-3-4-8-5-6(2)7/h3,6-7H,1,4-5H2,2H3
InChIKeyCJNXVNXBZXMHKG-UHFFFAOYSA-N
MW116.16 g/mol
LogP0.57
Rot. Bonds4

About 1-prop-2-enoxypropan-2-ol

1-prop-2-enoxypropan-2-ol (PubChem CID 542178) has the molecular formula C6H12O2 and a molecular weight of 116.16 g/mol. Its IUPAC name is 1-prop-2-enoxypropan-2-ol.

Molecular Properties

Compound Name1-prop-2-enoxypropan-2-ol
PubChem CID542178
Molecular FormulaC6H12O2
Molecular Weight116.16 g/mol
Exact Mass116.08
IUPAC Name1-prop-2-enoxypropan-2-ol
SMILESC=CCOCC(C)O
InChIInChI=1S/C6H12O2/c1-3-4-8-5-6(2)7/h3,6-7H,1,4-5H2,2H3
InChIKeyCJNXVNXBZXMHKG-UHFFFAOYSA-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 ≤ 500116.16
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-prop-2-enoxypropan-2-ol?
The IUPAC name of 1-prop-2-enoxypropan-2-ol (CID 542178) is 1-prop-2-enoxypropan-2-ol.
What is the SMILES notation for 1-prop-2-enoxypropan-2-ol?
The canonical SMILES for 1-prop-2-enoxypropan-2-ol is C=CCOCC(C)O.
What is the InChIKey of 1-prop-2-enoxypropan-2-ol?
The InChIKey is CJNXVNXBZXMHKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O2/c1-3-4-8-5-6(2)7/h3,6-7H,1,4-5H2,2H3.
What are the key properties of 1-prop-2-enoxypropan-2-ol?
1-prop-2-enoxypropan-2-ol has a molecular weight of 116.16 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-prop-2-enoxypropan-2-ol is sourced from PubChem (CID 542178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).