1-[hydroxy-(2-hydroxy-3-prop-2-enoxypropyl)amino]-3-prop-2-enoxypropan-2-ol

C12H23NO5 — CID 170842524

IUPAC1-[hydroxy-(2-hydroxy-3-prop-2-enoxypropyl)amino]-3-prop-2-enoxypropan-2-ol
SMILESC=CCOCC(O)CN(O)CC(O)COCC=C
InChIInChI=1S/C12H23NO5/c1-3-5-17-9-11(14)7-13(16)8-12(15)10-18-6-4-2/h3-4,11-12,14-16H,1-2,5-10H2
InChIKeySDESARISXHCCAS-UHFFFAOYSA-N
MW261.32 g/mol
LogP-0.20
Rot. Bonds12

About 1-[hydroxy-(2-hydroxy-3-prop-2-enoxypropyl)amino]-3-prop-2-enoxypropan-2-ol

1-[hydroxy-(2-hydroxy-3-prop-2-enoxypropyl)amino]-3-prop-2-enoxypropan-2-ol (PubChem CID 170842524) has the molecular formula C12H23NO5 and a molecular weight of 261.32 g/mol. Its IUPAC name is 1-[hydroxy-(2-hydroxy-3-prop-2-enoxypropyl)amino]-3-prop-2-enoxypropan-2-ol.

Molecular Properties

Compound Name1-[hydroxy-(2-hydroxy-3-prop-2-enoxypropyl)amino]-3-prop-2-enoxypropan-2-ol
PubChem CID170842524
Molecular FormulaC12H23NO5
Molecular Weight261.32 g/mol
Exact Mass261.16
IUPAC Name1-[hydroxy-(2-hydroxy-3-prop-2-enoxypropyl)amino]-3-prop-2-enoxypropan-2-ol
SMILESC=CCOCC(O)CN(O)CC(O)COCC=C
InChIInChI=1S/C12H23NO5/c1-3-5-17-9-11(14)7-13(16)8-12(15)10-18-6-4-2/h3-4,11-12,14-16H,1-2,5-10H2
InChIKeySDESARISXHCCAS-UHFFFAOYSA-N
XLogP-0.20
TPSA82.39 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 5-0.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[hydroxy-(2-hydroxy-3-prop-2-enoxypropyl)amino]-3-prop-2-enoxypropan-2-ol?
The IUPAC name of 1-[hydroxy-(2-hydroxy-3-prop-2-enoxypropyl)amino]-3-prop-2-enoxypropan-2-ol (CID 170842524) is 1-[hydroxy-(2-hydroxy-3-prop-2-enoxypropyl)amino]-3-prop-2-enoxypropan-2-ol.
What is the SMILES notation for 1-[hydroxy-(2-hydroxy-3-prop-2-enoxypropyl)amino]-3-prop-2-enoxypropan-2-ol?
The canonical SMILES for 1-[hydroxy-(2-hydroxy-3-prop-2-enoxypropyl)amino]-3-prop-2-enoxypropan-2-ol is C=CCOCC(O)CN(O)CC(O)COCC=C.
What is the InChIKey of 1-[hydroxy-(2-hydroxy-3-prop-2-enoxypropyl)amino]-3-prop-2-enoxypropan-2-ol?
The InChIKey is SDESARISXHCCAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO5/c1-3-5-17-9-11(14)7-13(16)8-12(15)10-18-6-4-2/h3-4,11-12,14-16H,1-2,5-10H2.
What are the key properties of 1-[hydroxy-(2-hydroxy-3-prop-2-enoxypropyl)amino]-3-prop-2-enoxypropan-2-ol?
1-[hydroxy-(2-hydroxy-3-prop-2-enoxypropyl)amino]-3-prop-2-enoxypropan-2-ol has a molecular weight of 261.32 g/mol, XLogP of -0.20, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[hydroxy-(2-hydroxy-3-prop-2-enoxypropyl)amino]-3-prop-2-enoxypropan-2-ol is sourced from PubChem (CID 170842524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).