2-[4-(3-hydroxypropyl)-2-methoxyphenoxy]propane-1,3-diol

C13H20O5 — CID 10264377

IUPAC2-[4-(3-hydroxypropyl)-2-methoxyphenoxy]propane-1,3-diol
SMILESCOc1cc(CCCO)ccc1OC(CO)CO
InChIInChI=1S/C13H20O5/c1-17-13-7-10(3-2-6-14)4-5-12(13)18-11(8-15)9-16/h4-5,7,11,14-16H,2-3,6,8-9H2,1H3
InChIKeyWAPGRPJEBCULTQ-UHFFFAOYSA-N
MW256.30 g/mol
LogP0.35
Rot. Bonds8

About 2-[4-(3-hydroxypropyl)-2-methoxyphenoxy]propane-1,3-diol

2-[4-(3-hydroxypropyl)-2-methoxyphenoxy]propane-1,3-diol (PubChem CID 10264377) has the molecular formula C13H20O5 and a molecular weight of 256.30 g/mol. Its IUPAC name is 2-[4-(3-hydroxypropyl)-2-methoxyphenoxy]propane-1,3-diol.

Molecular Properties

Compound Name2-[4-(3-hydroxypropyl)-2-methoxyphenoxy]propane-1,3-diol
PubChem CID10264377
Molecular FormulaC13H20O5
Molecular Weight256.30 g/mol
Exact Mass256.13
IUPAC Name2-[4-(3-hydroxypropyl)-2-methoxyphenoxy]propane-1,3-diol
SMILESCOc1cc(CCCO)ccc1OC(CO)CO
InChIInChI=1S/C13H20O5/c1-17-13-7-10(3-2-6-14)4-5-12(13)18-11(8-15)9-16/h4-5,7,11,14-16H,2-3,6,8-9H2,1H3
InChIKeyWAPGRPJEBCULTQ-UHFFFAOYSA-N
XLogP0.35
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 50.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-hydroxypropyl)-2-methoxyphenoxy]propane-1,3-diol?
The IUPAC name of 2-[4-(3-hydroxypropyl)-2-methoxyphenoxy]propane-1,3-diol (CID 10264377) is 2-[4-(3-hydroxypropyl)-2-methoxyphenoxy]propane-1,3-diol.
What is the SMILES notation for 2-[4-(3-hydroxypropyl)-2-methoxyphenoxy]propane-1,3-diol?
The canonical SMILES for 2-[4-(3-hydroxypropyl)-2-methoxyphenoxy]propane-1,3-diol is COc1cc(CCCO)ccc1OC(CO)CO.
What is the InChIKey of 2-[4-(3-hydroxypropyl)-2-methoxyphenoxy]propane-1,3-diol?
The InChIKey is WAPGRPJEBCULTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O5/c1-17-13-7-10(3-2-6-14)4-5-12(13)18-11(8-15)9-16/h4-5,7,11,14-16H,2-3,6,8-9H2,1H3.
What are the key properties of 2-[4-(3-hydroxypropyl)-2-methoxyphenoxy]propane-1,3-diol?
2-[4-(3-hydroxypropyl)-2-methoxyphenoxy]propane-1,3-diol has a molecular weight of 256.30 g/mol, XLogP of 0.35, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-hydroxypropyl)-2-methoxyphenoxy]propane-1,3-diol is sourced from PubChem (CID 10264377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).