[4-(2-ethoxyethoxy)-3-phenylbutyl] hydrogen carbonate

C15H22O5 — CID 90300540

IUPAC[4-(2-ethoxyethoxy)-3-phenylbutyl] hydrogen carbonate
SMILESCCOCCOCC(CCOC(=O)O)c1ccccc1
InChIInChI=1S/C15H22O5/c1-2-18-10-11-19-12-14(8-9-20-15(16)17)13-6-4-3-5-7-13/h3-7,14H,2,8-12H2,1H3,(H,16,17)
InChIKeyYPYBCMIFBPHGBG-UHFFFAOYSA-N
MW282.34 g/mol
LogP2.91
Rot. Bonds10

About [4-(2-ethoxyethoxy)-3-phenylbutyl] hydrogen carbonate

[4-(2-ethoxyethoxy)-3-phenylbutyl] hydrogen carbonate (PubChem CID 90300540) has the molecular formula C15H22O5 and a molecular weight of 282.34 g/mol. Its IUPAC name is [4-(2-ethoxyethoxy)-3-phenylbutyl] hydrogen carbonate.

Molecular Properties

Compound Name[4-(2-ethoxyethoxy)-3-phenylbutyl] hydrogen carbonate
PubChem CID90300540
Molecular FormulaC15H22O5
Molecular Weight282.34 g/mol
Exact Mass282.15
IUPAC Name[4-(2-ethoxyethoxy)-3-phenylbutyl] hydrogen carbonate
SMILESCCOCCOCC(CCOC(=O)O)c1ccccc1
InChIInChI=1S/C15H22O5/c1-2-18-10-11-19-12-14(8-9-20-15(16)17)13-6-4-3-5-7-13/h3-7,14H,2,8-12H2,1H3,(H,16,17)
InChIKeyYPYBCMIFBPHGBG-UHFFFAOYSA-N
XLogP2.91
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(3S)-4-acetyloxy-3-phenylbutyl] acetate
CID 100998511
[4-(2-methylpropanoyloxy)-3-phenylbutyl] 2-methylpropanoate
CID 123909270
2-phenylheptyl hydrogen carbonate
CID 67179630
2-ethoxyethyl 2-amino-2-phenylacetate
CID 61278418
7-phenylnonyl hydrogen carbonate
CID 67180430
7-phenyldodecyl hydrogen carbonate
CID 67181032
[2-(2-ethoxyethoxy)-1-phenylethyl] phenyl carbonate
CID 118088751
2-ethoxyethyl (3R)-3-amino-2-hydroxy-3-phenylpropanoate
CID 69049238
bis(3-phenyldecyl) carbonate
CID 67180027
propyl 3-ethoxy-2-phenylpropanoate
CID 138629515
3-phenylpentyl 2-methylbenzoate
CID 139831989
[(2R)-4-ethoxybutan-2-yl]benzene
CID 67208388

Frequently Asked Questions

What is the IUPAC name of [4-(2-ethoxyethoxy)-3-phenylbutyl] hydrogen carbonate?
The IUPAC name of [4-(2-ethoxyethoxy)-3-phenylbutyl] hydrogen carbonate (CID 90300540) is [4-(2-ethoxyethoxy)-3-phenylbutyl] hydrogen carbonate.
What is the SMILES notation for [4-(2-ethoxyethoxy)-3-phenylbutyl] hydrogen carbonate?
The canonical SMILES for [4-(2-ethoxyethoxy)-3-phenylbutyl] hydrogen carbonate is CCOCCOCC(CCOC(=O)O)c1ccccc1.
What is the InChIKey of [4-(2-ethoxyethoxy)-3-phenylbutyl] hydrogen carbonate?
The InChIKey is YPYBCMIFBPHGBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O5/c1-2-18-10-11-19-12-14(8-9-20-15(16)17)13-6-4-3-5-7-13/h3-7,14H,2,8-12H2,1H3,(H,16,17).
What are the key properties of [4-(2-ethoxyethoxy)-3-phenylbutyl] hydrogen carbonate?
[4-(2-ethoxyethoxy)-3-phenylbutyl] hydrogen carbonate has a molecular weight of 282.34 g/mol, XLogP of 2.91, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-ethoxyethoxy)-3-phenylbutyl] hydrogen carbonate is sourced from PubChem (CID 90300540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).