2-ethoxyethoxymethylbenzene;[phenyl(propoxy)methyl]benzene;propoxybenzene;propoxymethylbenzene

C55H72O6 — CID 161112315

IUPAC2-ethoxyethoxymethylbenzene;[phenyl(propoxy)methyl]benzene;propoxybenzene;propoxymethylbenzene
SMILESCCCOC(c1ccccc1)c1ccccc1.CCCOCc1ccccc1.CCCOc1ccccc1.CCCOc1ccccc1.CCOCCOCc1ccccc1
InChIInChI=1S/C16H18O.C11H16O2.C10H14O.2C9H12O/c1-2-13-17-16(14-9-5-3-6-10-14)15-11-7-4-8-12-15;1-2-12-8-9-13-10-11-6-4-3-5-7-11;1-2-8-11-9-10-6-4-3-5-7-10;2*1-2-8-10-9-6-4-3-5-7-9/h3-12,16H,2,13H2,1H3;3-7H,2,8-10H2,1H3;3-7H,2,8-9H2,1H3;2*3-7H,2,8H2,1H3
InChIKeyUJVWYZMRQUFKED-UHFFFAOYSA-N
MW829.17 g/mol
LogP14.01
Rot. Bonds21

About 2-ethoxyethoxymethylbenzene;[phenyl(propoxy)methyl]benzene;propoxybenzene;propoxymethylbenzene

2-ethoxyethoxymethylbenzene;[phenyl(propoxy)methyl]benzene;propoxybenzene;propoxymethylbenzene (PubChem CID 161112315) has the molecular formula C55H72O6 and a molecular weight of 829.17 g/mol. Its IUPAC name is 2-ethoxyethoxymethylbenzene;[phenyl(propoxy)methyl]benzene;propoxybenzene;propoxymethylbenzene.

Molecular Properties

Compound Name2-ethoxyethoxymethylbenzene;[phenyl(propoxy)methyl]benzene;propoxybenzene;propoxymethylbenzene
PubChem CID161112315
Molecular FormulaC55H72O6
Molecular Weight829.17 g/mol
Exact Mass828.53
IUPAC Name2-ethoxyethoxymethylbenzene;[phenyl(propoxy)methyl]benzene;propoxybenzene;propoxymethylbenzene
SMILESCCCOC(c1ccccc1)c1ccccc1.CCCOCc1ccccc1.CCCOc1ccccc1.CCCOc1ccccc1.CCOCCOCc1ccccc1
InChIInChI=1S/C16H18O.C11H16O2.C10H14O.2C9H12O/c1-2-13-17-16(14-9-5-3-6-10-14)15-11-7-4-8-12-15;1-2-12-8-9-13-10-11-6-4-3-5-7-11;1-2-8-11-9-10-6-4-3-5-7-10;2*1-2-8-10-9-6-4-3-5-7-9/h3-12,16H,2,13H2,1H3;3-7H,2,8-10H2,1H3;3-7H,2,8-9H2,1H3;2*3-7H,2,8H2,1H3
InChIKeyUJVWYZMRQUFKED-UHFFFAOYSA-N
XLogP14.01
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500829.17
LogP ≤ 514.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethylbenzene
CID 153014245
1-phenylmethoxy-4-propoxybenzene
CID 10728874
1,4-bis(2-phenoxyethoxymethyl)benzene
CID 19801574
1-(5-phenylmethoxypentoxy)-3-propoxybenzene
CID 69097457
ethoxybenzene;propoxybenzene
CID 67747691
CID 161224902
CID 161224902
azane;propoxybenzene
CID 66667480
1-[3-(2-phenylmethoxyethoxy)phenyl]propan-1-ol
CID 175772542
benzhydryloxymethylbenzene
CID 11437288
(213C)ethoxymethylbenzene
CID 87947851
1-propoxyethoxymethylbenzene
CID 141304441
1-[phenyl-(4-propoxyphenyl)methyl]-4-propoxybenzene
CID 91374788

Frequently Asked Questions

What is the IUPAC name of 2-ethoxyethoxymethylbenzene;[phenyl(propoxy)methyl]benzene;propoxybenzene;propoxymethylbenzene?
The IUPAC name of 2-ethoxyethoxymethylbenzene;[phenyl(propoxy)methyl]benzene;propoxybenzene;propoxymethylbenzene (CID 161112315) is 2-ethoxyethoxymethylbenzene;[phenyl(propoxy)methyl]benzene;propoxybenzene;propoxymethylbenzene.
What is the SMILES notation for 2-ethoxyethoxymethylbenzene;[phenyl(propoxy)methyl]benzene;propoxybenzene;propoxymethylbenzene?
The canonical SMILES for 2-ethoxyethoxymethylbenzene;[phenyl(propoxy)methyl]benzene;propoxybenzene;propoxymethylbenzene is CCCOC(c1ccccc1)c1ccccc1.CCCOCc1ccccc1.CCCOc1ccccc1.CCCOc1ccccc1.CCOCCOCc1ccccc1.
What is the InChIKey of 2-ethoxyethoxymethylbenzene;[phenyl(propoxy)methyl]benzene;propoxybenzene;propoxymethylbenzene?
The InChIKey is UJVWYZMRQUFKED-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O.C11H16O2.C10H14O.2C9H12O/c1-2-13-17-16(14-9-5-3-6-10-14)15-11-7-4-8-12-15;1-2-12-8-9-13-10-11-6-4-3-5-7-11;1-2-8-11-9-10-6-4-3-5-7-10;2*1-2-8-10-9-6-4-3-5-7-9/h3-12,16H,2,13H2,1H3;3-7H,2,8-10H2,1H3;3-7H,2,8-9H2,1H3;2*3-7H,2,8H2,1H3.
What are the key properties of 2-ethoxyethoxymethylbenzene;[phenyl(propoxy)methyl]benzene;propoxybenzene;propoxymethylbenzene?
2-ethoxyethoxymethylbenzene;[phenyl(propoxy)methyl]benzene;propoxybenzene;propoxymethylbenzene has a molecular weight of 829.17 g/mol, XLogP of 14.01, 21 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxyethoxymethylbenzene;[phenyl(propoxy)methyl]benzene;propoxybenzene;propoxymethylbenzene is sourced from PubChem (CID 161112315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).