1-(4-prop-2-ynoxyphenyl)propane-1,2,3-triol

C12H14O4 — CID 170819150

IUPAC1-(4-prop-2-ynoxyphenyl)propane-1,2,3-triol
SMILESC#CCOc1ccc(C(O)C(O)CO)cc1
InChIInChI=1S/C12H14O4/c1-2-7-16-10-5-3-9(4-6-10)12(15)11(14)8-13/h1,3-6,11-15H,7-8H2
InChIKeyCOTMIKCTPZTCBD-UHFFFAOYSA-N
MW222.24 g/mol
LogP0.09
Rot. Bonds5

About 1-(4-prop-2-ynoxyphenyl)propane-1,2,3-triol

1-(4-prop-2-ynoxyphenyl)propane-1,2,3-triol (PubChem CID 170819150) has the molecular formula C12H14O4 and a molecular weight of 222.24 g/mol. Its IUPAC name is 1-(4-prop-2-ynoxyphenyl)propane-1,2,3-triol.

Molecular Properties

Compound Name1-(4-prop-2-ynoxyphenyl)propane-1,2,3-triol
PubChem CID170819150
Molecular FormulaC12H14O4
Molecular Weight222.24 g/mol
Exact Mass222.09
IUPAC Name1-(4-prop-2-ynoxyphenyl)propane-1,2,3-triol
SMILESC#CCOc1ccc(C(O)C(O)CO)cc1
InChIInChI=1S/C12H14O4/c1-2-7-16-10-5-3-9(4-6-10)12(15)11(14)8-13/h1,3-6,11-15H,7-8H2
InChIKeyCOTMIKCTPZTCBD-UHFFFAOYSA-N
XLogP0.09
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 50.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-prop-2-ynoxyphenyl)propane-1,2,3-triol?
The IUPAC name of 1-(4-prop-2-ynoxyphenyl)propane-1,2,3-triol (CID 170819150) is 1-(4-prop-2-ynoxyphenyl)propane-1,2,3-triol.
What is the SMILES notation for 1-(4-prop-2-ynoxyphenyl)propane-1,2,3-triol?
The canonical SMILES for 1-(4-prop-2-ynoxyphenyl)propane-1,2,3-triol is C#CCOc1ccc(C(O)C(O)CO)cc1.
What is the InChIKey of 1-(4-prop-2-ynoxyphenyl)propane-1,2,3-triol?
The InChIKey is COTMIKCTPZTCBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O4/c1-2-7-16-10-5-3-9(4-6-10)12(15)11(14)8-13/h1,3-6,11-15H,7-8H2.
What are the key properties of 1-(4-prop-2-ynoxyphenyl)propane-1,2,3-triol?
1-(4-prop-2-ynoxyphenyl)propane-1,2,3-triol has a molecular weight of 222.24 g/mol, XLogP of 0.09, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-prop-2-ynoxyphenyl)propane-1,2,3-triol is sourced from PubChem (CID 170819150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).