2-methyl-3-propoxyprop-2-ene-1,1,1-triol

C7H14O4 — CID 174518920

IUPAC2-methyl-3-propoxyprop-2-ene-1,1,1-triol
SMILESCCCOC=C(C)C(O)(O)O
InChIInChI=1S/C7H14O4/c1-3-4-11-5-6(2)7(8,9)10/h5,8-10H,3-4H2,1-2H3
InChIKeyXWKVXAODKXGFOZ-UHFFFAOYSA-N
MW162.19 g/mol
LogP-0.05
Rot. Bonds4

About 2-methyl-3-propoxyprop-2-ene-1,1,1-triol

2-methyl-3-propoxyprop-2-ene-1,1,1-triol (PubChem CID 174518920) has the molecular formula C7H14O4 and a molecular weight of 162.19 g/mol. Its IUPAC name is 2-methyl-3-propoxyprop-2-ene-1,1,1-triol.

Molecular Properties

Compound Name2-methyl-3-propoxyprop-2-ene-1,1,1-triol
PubChem CID174518920
Molecular FormulaC7H14O4
Molecular Weight162.19 g/mol
Exact Mass162.09
IUPAC Name2-methyl-3-propoxyprop-2-ene-1,1,1-triol
SMILESCCCOC=C(C)C(O)(O)O
InChIInChI=1S/C7H14O4/c1-3-4-11-5-6(2)7(8,9)10/h5,8-10H,3-4H2,1-2H3
InChIKeyXWKVXAODKXGFOZ-UHFFFAOYSA-N
XLogP-0.05
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.19
LogP ≤ 5-0.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-propoxyprop-2-ene-1,1,1-triol?
The IUPAC name of 2-methyl-3-propoxyprop-2-ene-1,1,1-triol (CID 174518920) is 2-methyl-3-propoxyprop-2-ene-1,1,1-triol.
What is the SMILES notation for 2-methyl-3-propoxyprop-2-ene-1,1,1-triol?
The canonical SMILES for 2-methyl-3-propoxyprop-2-ene-1,1,1-triol is CCCOC=C(C)C(O)(O)O.
What is the InChIKey of 2-methyl-3-propoxyprop-2-ene-1,1,1-triol?
The InChIKey is XWKVXAODKXGFOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O4/c1-3-4-11-5-6(2)7(8,9)10/h5,8-10H,3-4H2,1-2H3.
What are the key properties of 2-methyl-3-propoxyprop-2-ene-1,1,1-triol?
2-methyl-3-propoxyprop-2-ene-1,1,1-triol has a molecular weight of 162.19 g/mol, XLogP of -0.05, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-propoxyprop-2-ene-1,1,1-triol is sourced from PubChem (CID 174518920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).