2-[1-(3-phenylmethoxybutoxy)propan-2-yloxy]oxane

C19H30O4 — CID 174209322

IUPAC2-[1-(3-phenylmethoxybutoxy)propan-2-yloxy]oxane
SMILESCC(CCOCC(C)OC1CCCCO1)OCc1ccccc1
InChIInChI=1S/C19H30O4/c1-16(22-15-18-8-4-3-5-9-18)11-13-20-14-17(2)23-19-10-6-7-12-21-19/h3-5,8-9,16-17,19H,6-7,10-15H2,1-2H3
InChIKeyHTDNTFNWDANXER-UHFFFAOYSA-N
MW322.44 g/mol
LogP3.93
Rot. Bonds10

About 2-[1-(3-phenylmethoxybutoxy)propan-2-yloxy]oxane

2-[1-(3-phenylmethoxybutoxy)propan-2-yloxy]oxane (PubChem CID 174209322) has the molecular formula C19H30O4 and a molecular weight of 322.44 g/mol. Its IUPAC name is 2-[1-(3-phenylmethoxybutoxy)propan-2-yloxy]oxane.

Molecular Properties

Compound Name2-[1-(3-phenylmethoxybutoxy)propan-2-yloxy]oxane
PubChem CID174209322
Molecular FormulaC19H30O4
Molecular Weight322.44 g/mol
Exact Mass322.21
IUPAC Name2-[1-(3-phenylmethoxybutoxy)propan-2-yloxy]oxane
SMILESCC(CCOCC(C)OC1CCCCO1)OCc1ccccc1
InChIInChI=1S/C19H30O4/c1-16(22-15-18-8-4-3-5-9-18)11-13-20-14-17(2)23-19-10-6-7-12-21-19/h3-5,8-9,16-17,19H,6-7,10-15H2,1-2H3
InChIKeyHTDNTFNWDANXER-UHFFFAOYSA-N
XLogP3.93
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.44
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[(3S)-3-phenylmethoxybutoxy]ethoxy]oxane
CID 165127390
2-[2-(1-phenylmethoxypropan-2-yloxy)ethoxy]oxane
CID 174202600
2-[(2S)-1-[2-[(2S)-2-(oxan-2-yloxy)propoxy]phenoxy]propan-2-yl]oxyoxane
CID 10475739
2-[(3S)-3-methyl-8-phenylmethoxyoctoxy]oxane
CID 11977298
2-[(2R)-3-hexadecoxy-2-phenylmethoxypropoxy]oxane
CID 10323317
2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]oxane
CID 165126969
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]oxane
CID 162640826
(2S)-2-amino-3-[(3R)-3-(oxan-2-yloxy)butoxy]propanoic acid
CID 154928929
(5S)-5-(oxan-2-yloxy)-6-phenylmethoxyhexan-1-ol
CID 10590934
5-[(2R)-oxan-2-yl]oxy-1-phenylmethoxypentan-2-ol
CID 67866640
(5S)-4,4-dimethyl-5-(oxan-2-yloxy)-7-phenylmethoxyheptan-3-one
CID 139931637
2-[(5S,6S)-5-azido-6-phenylmethoxyoctoxy]oxane
CID 52916436

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-phenylmethoxybutoxy)propan-2-yloxy]oxane?
The IUPAC name of 2-[1-(3-phenylmethoxybutoxy)propan-2-yloxy]oxane (CID 174209322) is 2-[1-(3-phenylmethoxybutoxy)propan-2-yloxy]oxane.
What is the SMILES notation for 2-[1-(3-phenylmethoxybutoxy)propan-2-yloxy]oxane?
The canonical SMILES for 2-[1-(3-phenylmethoxybutoxy)propan-2-yloxy]oxane is CC(CCOCC(C)OC1CCCCO1)OCc1ccccc1.
What is the InChIKey of 2-[1-(3-phenylmethoxybutoxy)propan-2-yloxy]oxane?
The InChIKey is HTDNTFNWDANXER-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O4/c1-16(22-15-18-8-4-3-5-9-18)11-13-20-14-17(2)23-19-10-6-7-12-21-19/h3-5,8-9,16-17,19H,6-7,10-15H2,1-2H3.
What are the key properties of 2-[1-(3-phenylmethoxybutoxy)propan-2-yloxy]oxane?
2-[1-(3-phenylmethoxybutoxy)propan-2-yloxy]oxane has a molecular weight of 322.44 g/mol, XLogP of 3.93, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-phenylmethoxybutoxy)propan-2-yloxy]oxane is sourced from PubChem (CID 174209322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).