2-phenoxy-4-(2-phenoxyethoxy)butane-1,3-diol

C18H22O5 — CID 57241098

IUPAC2-phenoxy-4-(2-phenoxyethoxy)butane-1,3-diol
SMILESOCC(Oc1ccccc1)C(O)COCCOc1ccccc1
InChIInChI=1S/C18H22O5/c19-13-18(23-16-9-5-2-6-10-16)17(20)14-21-11-12-22-15-7-3-1-4-8-15/h1-10,17-20H,11-14H2
InChIKeyJUSRLGBDENIMSD-UHFFFAOYSA-N
MW318.37 g/mol
LogP1.88
Rot. Bonds10

About 2-phenoxy-4-(2-phenoxyethoxy)butane-1,3-diol

2-phenoxy-4-(2-phenoxyethoxy)butane-1,3-diol (PubChem CID 57241098) has the molecular formula C18H22O5 and a molecular weight of 318.37 g/mol. Its IUPAC name is 2-phenoxy-4-(2-phenoxyethoxy)butane-1,3-diol.

Molecular Properties

Compound Name2-phenoxy-4-(2-phenoxyethoxy)butane-1,3-diol
PubChem CID57241098
Molecular FormulaC18H22O5
Molecular Weight318.37 g/mol
Exact Mass318.15
IUPAC Name2-phenoxy-4-(2-phenoxyethoxy)butane-1,3-diol
SMILESOCC(Oc1ccccc1)C(O)COCCOc1ccccc1
InChIInChI=1S/C18H22O5/c19-13-18(23-16-9-5-2-6-10-16)17(20)14-21-11-12-22-15-7-3-1-4-8-15/h1-10,17-20H,11-14H2
InChIKeyJUSRLGBDENIMSD-UHFFFAOYSA-N
XLogP1.88
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-phenoxy-4-(2-phenoxyethoxy)butane-1,3-diol?
The IUPAC name of 2-phenoxy-4-(2-phenoxyethoxy)butane-1,3-diol (CID 57241098) is 2-phenoxy-4-(2-phenoxyethoxy)butane-1,3-diol.
What is the SMILES notation for 2-phenoxy-4-(2-phenoxyethoxy)butane-1,3-diol?
The canonical SMILES for 2-phenoxy-4-(2-phenoxyethoxy)butane-1,3-diol is OCC(Oc1ccccc1)C(O)COCCOc1ccccc1.
What is the InChIKey of 2-phenoxy-4-(2-phenoxyethoxy)butane-1,3-diol?
The InChIKey is JUSRLGBDENIMSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O5/c19-13-18(23-16-9-5-2-6-10-16)17(20)14-21-11-12-22-15-7-3-1-4-8-15/h1-10,17-20H,11-14H2.
What are the key properties of 2-phenoxy-4-(2-phenoxyethoxy)butane-1,3-diol?
2-phenoxy-4-(2-phenoxyethoxy)butane-1,3-diol has a molecular weight of 318.37 g/mol, XLogP of 1.88, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenoxy-4-(2-phenoxyethoxy)butane-1,3-diol is sourced from PubChem (CID 57241098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).