2-[4-(oxan-2-yloxy)butoxy]benzoate

C16H21O5- — CID 22152020

IUPAC2-[4-(oxan-2-yloxy)butoxy]benzoate
SMILESO=C([O-])c1ccccc1OCCCCOC1CCCCO1
InChIInChI=1S/C16H22O5/c17-16(18)13-7-1-2-8-14(13)19-10-5-6-12-21-15-9-3-4-11-20-15/h1-2,7-8,15H,3-6,9-12H2,(H,17,18)/p-1
InChIKeyQAJDAKXEONFYEN-UHFFFAOYSA-M
MW293.34 g/mol
LogP1.75
Rot. Bonds8

About 2-[4-(oxan-2-yloxy)butoxy]benzoate

2-[4-(oxan-2-yloxy)butoxy]benzoate (PubChem CID 22152020) has the molecular formula C16H21O5- and a molecular weight of 293.34 g/mol. Its IUPAC name is 2-[4-(oxan-2-yloxy)butoxy]benzoate.

Molecular Properties

Compound Name2-[4-(oxan-2-yloxy)butoxy]benzoate
PubChem CID22152020
Molecular FormulaC16H21O5-
Molecular Weight293.34 g/mol
Exact Mass293.14
IUPAC Name2-[4-(oxan-2-yloxy)butoxy]benzoate
SMILESO=C([O-])c1ccccc1OCCCCOC1CCCCO1
InChIInChI=1S/C16H22O5/c17-16(18)13-7-1-2-8-14(13)19-10-5-6-12-21-15-9-3-4-11-20-15/h1-2,7-8,15H,3-6,9-12H2,(H,17,18)/p-1
InChIKeyQAJDAKXEONFYEN-UHFFFAOYSA-M
XLogP1.75
TPSA67.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.34
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxy-1-[2-[2-(oxan-2-yloxy)ethoxy]phenyl]ethanone
CID 71216693
(2S)-2-[3-(2-methoxyphenoxy)propoxy]oxane
CID 100761288
2-chloro-3-[2-(oxan-2-yloxy)ethoxy]benzoic acid
CID 146457189
8-(oxan-2-yloxy)octyl benzoate
CID 11551737
2-[2-(2-bromophenoxy)ethoxy]oxane
CID 11087925
phenyl 4-(oxan-2-yloxy)butanoate
CID 86032233
7-(oxan-2-yloxy)-1-phenylheptan-3-one
CID 14472634
methyl 3-[2-[2-(oxan-2-yloxy)ethoxy]phenyl]prop-2-enoate
CID 72616107
2-bromo-3-[4-(oxan-2-yloxy)butoxy]benzonitrile
CID 171476346
2-(2-phenoxyethoxy)oxane
CID 11736193
magnesium bis(2-decoxybenzoate)
CID 70413847
zinc bis(2-butoxybenzoate)
CID 67242742

Frequently Asked Questions

What is the IUPAC name of 2-[4-(oxan-2-yloxy)butoxy]benzoate?
The IUPAC name of 2-[4-(oxan-2-yloxy)butoxy]benzoate (CID 22152020) is 2-[4-(oxan-2-yloxy)butoxy]benzoate.
What is the SMILES notation for 2-[4-(oxan-2-yloxy)butoxy]benzoate?
The canonical SMILES for 2-[4-(oxan-2-yloxy)butoxy]benzoate is O=C([O-])c1ccccc1OCCCCOC1CCCCO1.
What is the InChIKey of 2-[4-(oxan-2-yloxy)butoxy]benzoate?
The InChIKey is QAJDAKXEONFYEN-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H22O5/c17-16(18)13-7-1-2-8-14(13)19-10-5-6-12-21-15-9-3-4-11-20-15/h1-2,7-8,15H,3-6,9-12H2,(H,17,18)/p-1.
What are the key properties of 2-[4-(oxan-2-yloxy)butoxy]benzoate?
2-[4-(oxan-2-yloxy)butoxy]benzoate has a molecular weight of 293.34 g/mol, XLogP of 1.75, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(oxan-2-yloxy)butoxy]benzoate is sourced from PubChem (CID 22152020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).