ethane;phenol;bis(2-(phenoxymethyl)oxirane);propane

C52H96O6 — CID 158668018

IUPACethane;phenol;bis(2-(phenoxymethyl)oxirane);propane
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CCC.CCC.Oc1ccccc1.Oc1ccccc1.c1ccc(OCC2CO2)cc1.c1ccc(OCC2CO2)cc1
InChIInChI=1S/2C9H10O2.2C6H6O.2C3H8.8C2H6/c2*1-2-4-8(5-3-1)10-6-9-7-11-9;2*7-6-4-2-1-3-5-6;2*1-3-2;8*1-2/h2*1-5,9H,6-7H2;2*1-5,7H;2*3H2,1-2H3;8*1-2H3
InChIKeyIDPHRTOWTVJZHQ-UHFFFAOYSA-N
MW817.33 g/mol
LogP16.75
Rot. Bonds6

About ethane;phenol;bis(2-(phenoxymethyl)oxirane);propane

ethane;phenol;bis(2-(phenoxymethyl)oxirane);propane (PubChem CID 158668018) has the molecular formula C52H96O6 and a molecular weight of 817.33 g/mol. Its IUPAC name is ethane;phenol;bis(2-(phenoxymethyl)oxirane);propane.

Molecular Properties

Compound Nameethane;phenol;bis(2-(phenoxymethyl)oxirane);propane
PubChem CID158668018
Molecular FormulaC52H96O6
Molecular Weight817.33 g/mol
Exact Mass816.72
IUPAC Nameethane;phenol;bis(2-(phenoxymethyl)oxirane);propane
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CCC.CCC.Oc1ccccc1.Oc1ccccc1.c1ccc(OCC2CO2)cc1.c1ccc(OCC2CO2)cc1
InChIInChI=1S/2C9H10O2.2C6H6O.2C3H8.8C2H6/c2*1-2-4-8(5-3-1)10-6-9-7-11-9;2*7-6-4-2-1-3-5-6;2*1-3-2;8*1-2/h2*1-5,9H,6-7H2;2*1-5,7H;2*3H2,1-2H3;8*1-2H3
InChIKeyIDPHRTOWTVJZHQ-UHFFFAOYSA-N
XLogP16.75
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500817.33
LogP ≤ 516.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;phenol;bis(2-(phenoxymethyl)oxirane);propane?
The IUPAC name of ethane;phenol;bis(2-(phenoxymethyl)oxirane);propane (CID 158668018) is ethane;phenol;bis(2-(phenoxymethyl)oxirane);propane.
What is the SMILES notation for ethane;phenol;bis(2-(phenoxymethyl)oxirane);propane?
The canonical SMILES for ethane;phenol;bis(2-(phenoxymethyl)oxirane);propane is CC.CC.CC.CC.CC.CC.CC.CC.CCC.CCC.Oc1ccccc1.Oc1ccccc1.c1ccc(OCC2CO2)cc1.c1ccc(OCC2CO2)cc1.
What is the InChIKey of ethane;phenol;bis(2-(phenoxymethyl)oxirane);propane?
The InChIKey is IDPHRTOWTVJZHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H10O2.2C6H6O.2C3H8.8C2H6/c2*1-2-4-8(5-3-1)10-6-9-7-11-9;2*7-6-4-2-1-3-5-6;2*1-3-2;8*1-2/h2*1-5,9H,6-7H2;2*1-5,7H;2*3H2,1-2H3;8*1-2H3.
What are the key properties of ethane;phenol;bis(2-(phenoxymethyl)oxirane);propane?
ethane;phenol;bis(2-(phenoxymethyl)oxirane);propane has a molecular weight of 817.33 g/mol, XLogP of 16.75, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;phenol;bis(2-(phenoxymethyl)oxirane);propane is sourced from PubChem (CID 158668018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).