1-[3-(2,2-difluoro-2-hydroxyethoxy)-2-hydroxypropoxy]-3-(2-prop-2-enoxyethoxy)propan-2-ol

C13H24F2O7 — CID 155118932

IUPAC1-[3-(2,2-difluoro-2-hydroxyethoxy)-2-hydroxypropoxy]-3-(2-prop-2-enoxyethoxy)propan-2-ol
SMILESC=CCOCCOCC(O)COCC(O)COCC(O)(F)F
InChIInChI=1S/C13H24F2O7/c1-2-3-19-4-5-20-6-11(16)7-21-8-12(17)9-22-10-13(14,15)18/h2,11-12,16-18H,1,3-10H2
InChIKeyNOSXPLBUVYDOMQ-UHFFFAOYSA-N
MW330.32 g/mol
LogP-0.45
Rot. Bonds15

About 1-[3-(2,2-difluoro-2-hydroxyethoxy)-2-hydroxypropoxy]-3-(2-prop-2-enoxyethoxy)propan-2-ol

1-[3-(2,2-difluoro-2-hydroxyethoxy)-2-hydroxypropoxy]-3-(2-prop-2-enoxyethoxy)propan-2-ol (PubChem CID 155118932) has the molecular formula C13H24F2O7 and a molecular weight of 330.32 g/mol. Its IUPAC name is 1-[3-(2,2-difluoro-2-hydroxyethoxy)-2-hydroxypropoxy]-3-(2-prop-2-enoxyethoxy)propan-2-ol.

Molecular Properties

Compound Name1-[3-(2,2-difluoro-2-hydroxyethoxy)-2-hydroxypropoxy]-3-(2-prop-2-enoxyethoxy)propan-2-ol
PubChem CID155118932
Molecular FormulaC13H24F2O7
Molecular Weight330.32 g/mol
Exact Mass330.15
IUPAC Name1-[3-(2,2-difluoro-2-hydroxyethoxy)-2-hydroxypropoxy]-3-(2-prop-2-enoxyethoxy)propan-2-ol
SMILESC=CCOCCOCC(O)COCC(O)COCC(O)(F)F
InChIInChI=1S/C13H24F2O7/c1-2-3-19-4-5-20-6-11(16)7-21-8-12(17)9-22-10-13(14,15)18/h2,11-12,16-18H,1,3-10H2
InChIKeyNOSXPLBUVYDOMQ-UHFFFAOYSA-N
XLogP-0.45
TPSA97.61 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.32
LogP ≤ 5-0.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-(2,2-difluoro-2-hydroxyethoxy)-2-hydroxypropoxy]-3-(2-prop-2-enoxyethoxy)propan-2-ol?
The IUPAC name of 1-[3-(2,2-difluoro-2-hydroxyethoxy)-2-hydroxypropoxy]-3-(2-prop-2-enoxyethoxy)propan-2-ol (CID 155118932) is 1-[3-(2,2-difluoro-2-hydroxyethoxy)-2-hydroxypropoxy]-3-(2-prop-2-enoxyethoxy)propan-2-ol.
What is the SMILES notation for 1-[3-(2,2-difluoro-2-hydroxyethoxy)-2-hydroxypropoxy]-3-(2-prop-2-enoxyethoxy)propan-2-ol?
The canonical SMILES for 1-[3-(2,2-difluoro-2-hydroxyethoxy)-2-hydroxypropoxy]-3-(2-prop-2-enoxyethoxy)propan-2-ol is C=CCOCCOCC(O)COCC(O)COCC(O)(F)F.
What is the InChIKey of 1-[3-(2,2-difluoro-2-hydroxyethoxy)-2-hydroxypropoxy]-3-(2-prop-2-enoxyethoxy)propan-2-ol?
The InChIKey is NOSXPLBUVYDOMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24F2O7/c1-2-3-19-4-5-20-6-11(16)7-21-8-12(17)9-22-10-13(14,15)18/h2,11-12,16-18H,1,3-10H2.
What are the key properties of 1-[3-(2,2-difluoro-2-hydroxyethoxy)-2-hydroxypropoxy]-3-(2-prop-2-enoxyethoxy)propan-2-ol?
1-[3-(2,2-difluoro-2-hydroxyethoxy)-2-hydroxypropoxy]-3-(2-prop-2-enoxyethoxy)propan-2-ol has a molecular weight of 330.32 g/mol, XLogP of -0.45, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2,2-difluoro-2-hydroxyethoxy)-2-hydroxypropoxy]-3-(2-prop-2-enoxyethoxy)propan-2-ol is sourced from PubChem (CID 155118932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).