phenoxybenzene;propane-2,2-diol

C15H18O3 — CID 174556232

IUPACphenoxybenzene;propane-2,2-diol
SMILESCC(C)(O)O.c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C12H10O.C3H8O2/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-3(2,4)5/h1-10H;4-5H,1-2H3
InChIKeyNLCGBRGXYVXELV-UHFFFAOYSA-N
MW246.31 g/mol
LogP3.19
Rot. Bonds2

About phenoxybenzene;propane-2,2-diol

phenoxybenzene;propane-2,2-diol (PubChem CID 174556232) has the molecular formula C15H18O3 and a molecular weight of 246.31 g/mol. Its IUPAC name is phenoxybenzene;propane-2,2-diol.

Molecular Properties

Compound Namephenoxybenzene;propane-2,2-diol
PubChem CID174556232
Molecular FormulaC15H18O3
Molecular Weight246.31 g/mol
Exact Mass246.13
IUPAC Namephenoxybenzene;propane-2,2-diol
SMILESCC(C)(O)O.c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C12H10O.C3H8O2/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-3(2,4)5/h1-10H;4-5H,1-2H3
InChIKeyNLCGBRGXYVXELV-UHFFFAOYSA-N
XLogP3.19
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of phenoxybenzene;propane-2,2-diol?
The IUPAC name of phenoxybenzene;propane-2,2-diol (CID 174556232) is phenoxybenzene;propane-2,2-diol.
What is the SMILES notation for phenoxybenzene;propane-2,2-diol?
The canonical SMILES for phenoxybenzene;propane-2,2-diol is CC(C)(O)O.c1ccc(Oc2ccccc2)cc1.
What is the InChIKey of phenoxybenzene;propane-2,2-diol?
The InChIKey is NLCGBRGXYVXELV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10O.C3H8O2/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-3(2,4)5/h1-10H;4-5H,1-2H3.
What are the key properties of phenoxybenzene;propane-2,2-diol?
phenoxybenzene;propane-2,2-diol has a molecular weight of 246.31 g/mol, XLogP of 3.19, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phenoxybenzene;propane-2,2-diol is sourced from PubChem (CID 174556232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).