ethane;phenol;bis(2-(phenoxymethyl)oxirane);1-phenoxypropan-2-ol;propane

C47H78O7 — CID 157462768

IUPACethane;phenol;bis(2-(phenoxymethyl)oxirane);1-phenoxypropan-2-ol;propane
SMILESCC.CC.CC.CC.CC(O)COc1ccccc1.CCC.CCC.Oc1ccccc1.c1ccc(OCC2CO2)cc1.c1ccc(OCC2CO2)cc1
InChIInChI=1S/2C9H10O2.C9H12O2.C6H6O.2C3H8.4C2H6/c2*1-2-4-8(5-3-1)10-6-9-7-11-9;1-8(10)7-11-9-5-3-2-4-6-9;7-6-4-2-1-3-5-6;2*1-3-2;4*1-2/h2*1-5,9H,6-7H2;2-6,8,10H,7H2,1H3;1-5,7H;2*3H2,1-2H3;4*1-2H3
InChIKeyBUCXGTSWIZEGAE-UHFFFAOYSA-N
MW755.13 g/mol
LogP12.70
Rot. Bonds9

About ethane;phenol;bis(2-(phenoxymethyl)oxirane);1-phenoxypropan-2-ol;propane

ethane;phenol;bis(2-(phenoxymethyl)oxirane);1-phenoxypropan-2-ol;propane (PubChem CID 157462768) has the molecular formula C47H78O7 and a molecular weight of 755.13 g/mol. Its IUPAC name is ethane;phenol;bis(2-(phenoxymethyl)oxirane);1-phenoxypropan-2-ol;propane.

Molecular Properties

Compound Nameethane;phenol;bis(2-(phenoxymethyl)oxirane);1-phenoxypropan-2-ol;propane
PubChem CID157462768
Molecular FormulaC47H78O7
Molecular Weight755.13 g/mol
Exact Mass754.57
IUPAC Nameethane;phenol;bis(2-(phenoxymethyl)oxirane);1-phenoxypropan-2-ol;propane
SMILESCC.CC.CC.CC.CC(O)COc1ccccc1.CCC.CCC.Oc1ccccc1.c1ccc(OCC2CO2)cc1.c1ccc(OCC2CO2)cc1
InChIInChI=1S/2C9H10O2.C9H12O2.C6H6O.2C3H8.4C2H6/c2*1-2-4-8(5-3-1)10-6-9-7-11-9;1-8(10)7-11-9-5-3-2-4-6-9;7-6-4-2-1-3-5-6;2*1-3-2;4*1-2/h2*1-5,9H,6-7H2;2-6,8,10H,7H2,1H3;1-5,7H;2*3H2,1-2H3;4*1-2H3
InChIKeyBUCXGTSWIZEGAE-UHFFFAOYSA-N
XLogP12.70
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500755.13
LogP ≤ 512.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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);1-phenoxypropan-2-ol;propane?
The IUPAC name of ethane;phenol;bis(2-(phenoxymethyl)oxirane);1-phenoxypropan-2-ol;propane (CID 157462768) is ethane;phenol;bis(2-(phenoxymethyl)oxirane);1-phenoxypropan-2-ol;propane.
What is the SMILES notation for ethane;phenol;bis(2-(phenoxymethyl)oxirane);1-phenoxypropan-2-ol;propane?
The canonical SMILES for ethane;phenol;bis(2-(phenoxymethyl)oxirane);1-phenoxypropan-2-ol;propane is CC.CC.CC.CC.CC(O)COc1ccccc1.CCC.CCC.Oc1ccccc1.c1ccc(OCC2CO2)cc1.c1ccc(OCC2CO2)cc1.
What is the InChIKey of ethane;phenol;bis(2-(phenoxymethyl)oxirane);1-phenoxypropan-2-ol;propane?
The InChIKey is BUCXGTSWIZEGAE-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H10O2.C9H12O2.C6H6O.2C3H8.4C2H6/c2*1-2-4-8(5-3-1)10-6-9-7-11-9;1-8(10)7-11-9-5-3-2-4-6-9;7-6-4-2-1-3-5-6;2*1-3-2;4*1-2/h2*1-5,9H,6-7H2;2-6,8,10H,7H2,1H3;1-5,7H;2*3H2,1-2H3;4*1-2H3.
What are the key properties of ethane;phenol;bis(2-(phenoxymethyl)oxirane);1-phenoxypropan-2-ol;propane?
ethane;phenol;bis(2-(phenoxymethyl)oxirane);1-phenoxypropan-2-ol;propane has a molecular weight of 755.13 g/mol, XLogP of 12.70, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;phenol;bis(2-(phenoxymethyl)oxirane);1-phenoxypropan-2-ol;propane is sourced from PubChem (CID 157462768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).