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

C43H64O6 — CID 158135413

IUPACbutoxybenzene;phenol;bis(2-(phenoxymethyl)oxirane);propane
SMILESCCC.CCC.CCC.CCCCOc1ccccc1.Oc1ccccc1.c1ccc(OCC2CO2)cc1.c1ccc(OCC2CO2)cc1
InChIInChI=1S/C10H14O.2C9H10O2.C6H6O.3C3H8/c1-2-3-9-11-10-7-5-4-6-8-10;2*1-2-4-8(5-3-1)10-6-9-7-11-9;7-6-4-2-1-3-5-6;3*1-3-2/h4-8H,2-3,9H2,1H3;2*1-5,9H,6-7H2;1-5,7H;3*3H2,1-2H3
InChIKeyFTHASGVLNHDISD-UHFFFAOYSA-N
MW676.98 g/mol
LogP11.44
Rot. Bonds10

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

butoxybenzene;phenol;bis(2-(phenoxymethyl)oxirane);propane (PubChem CID 158135413) has the molecular formula C43H64O6 and a molecular weight of 676.98 g/mol. Its IUPAC name is butoxybenzene;phenol;bis(2-(phenoxymethyl)oxirane);propane.

Molecular Properties

Compound Namebutoxybenzene;phenol;bis(2-(phenoxymethyl)oxirane);propane
PubChem CID158135413
Molecular FormulaC43H64O6
Molecular Weight676.98 g/mol
Exact Mass676.47
IUPAC Namebutoxybenzene;phenol;bis(2-(phenoxymethyl)oxirane);propane
SMILESCCC.CCC.CCC.CCCCOc1ccccc1.Oc1ccccc1.c1ccc(OCC2CO2)cc1.c1ccc(OCC2CO2)cc1
InChIInChI=1S/C10H14O.2C9H10O2.C6H6O.3C3H8/c1-2-3-9-11-10-7-5-4-6-8-10;2*1-2-4-8(5-3-1)10-6-9-7-11-9;7-6-4-2-1-3-5-6;3*1-3-2/h4-8H,2-3,9H2,1H3;2*1-5,9H,6-7H2;1-5,7H;3*3H2,1-2H3
InChIKeyFTHASGVLNHDISD-UHFFFAOYSA-N
XLogP11.44
TPSA72.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.98
LogP ≤ 511.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butoxybenzene;phenol;bis(2-(phenoxymethyl)oxirane);propane?
The IUPAC name of butoxybenzene;phenol;bis(2-(phenoxymethyl)oxirane);propane (CID 158135413) is butoxybenzene;phenol;bis(2-(phenoxymethyl)oxirane);propane.
What is the SMILES notation for butoxybenzene;phenol;bis(2-(phenoxymethyl)oxirane);propane?
The canonical SMILES for butoxybenzene;phenol;bis(2-(phenoxymethyl)oxirane);propane is CCC.CCC.CCC.CCCCOc1ccccc1.Oc1ccccc1.c1ccc(OCC2CO2)cc1.c1ccc(OCC2CO2)cc1.
What is the InChIKey of butoxybenzene;phenol;bis(2-(phenoxymethyl)oxirane);propane?
The InChIKey is FTHASGVLNHDISD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O.2C9H10O2.C6H6O.3C3H8/c1-2-3-9-11-10-7-5-4-6-8-10;2*1-2-4-8(5-3-1)10-6-9-7-11-9;7-6-4-2-1-3-5-6;3*1-3-2/h4-8H,2-3,9H2,1H3;2*1-5,9H,6-7H2;1-5,7H;3*3H2,1-2H3.
What are the key properties of butoxybenzene;phenol;bis(2-(phenoxymethyl)oxirane);propane?
butoxybenzene;phenol;bis(2-(phenoxymethyl)oxirane);propane has a molecular weight of 676.98 g/mol, XLogP of 11.44, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butoxybenzene;phenol;bis(2-(phenoxymethyl)oxirane);propane is sourced from PubChem (CID 158135413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).