(2-hydroxy-3,4-dipropoxyphenyl) hydrogen carbonate

C13H18O6 — CID 69498730

IUPAC(2-hydroxy-3,4-dipropoxyphenyl) hydrogen carbonate
SMILESCCCOc1ccc(OC(=O)O)c(O)c1OCCC
InChIInChI=1S/C13H18O6/c1-3-7-17-10-6-5-9(19-13(15)16)11(14)12(10)18-8-4-2/h5-6,14H,3-4,7-8H2,1-2H3,(H,15,16)
InChIKeyXJCNCZSFFFTTJH-UHFFFAOYSA-N
MW270.28 g/mol
LogP3.03
Rot. Bonds7

About (2-hydroxy-3,4-dipropoxyphenyl) hydrogen carbonate

(2-hydroxy-3,4-dipropoxyphenyl) hydrogen carbonate (PubChem CID 69498730) has the molecular formula C13H18O6 and a molecular weight of 270.28 g/mol. Its IUPAC name is (2-hydroxy-3,4-dipropoxyphenyl) hydrogen carbonate.

Molecular Properties

Compound Name(2-hydroxy-3,4-dipropoxyphenyl) hydrogen carbonate
PubChem CID69498730
Molecular FormulaC13H18O6
Molecular Weight270.28 g/mol
Exact Mass270.11
IUPAC Name(2-hydroxy-3,4-dipropoxyphenyl) hydrogen carbonate
SMILESCCCOc1ccc(OC(=O)O)c(O)c1OCCC
InChIInChI=1S/C13H18O6/c1-3-7-17-10-6-5-9(19-13(15)16)11(14)12(10)18-8-4-2/h5-6,14H,3-4,7-8H2,1-2H3,(H,15,16)
InChIKeyXJCNCZSFFFTTJH-UHFFFAOYSA-N
XLogP3.03
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.28
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2-hydroxy-3-nonoxy-4-octylphenyl) hydrogen carbonate
CID 69498928
(2-hydroxy-3-octoxy-4-octylphenyl) hydrogen carbonate
CID 69498817
(4-heptyl-2-hydroxy-3-nonoxyphenyl) hydrogen carbonate
CID 69498531
(2-hydroxy-3-nonoxy-4-nonylphenyl) hydrogen carbonate
CID 69498412
(2-hydroxy-4-methyl-3-octoxyphenyl) hydrogen carbonate
CID 69498838
(3,4,5-trihexoxy-2-hydroxyphenyl) hydrogen carbonate
CID 87860301
[2-hydroxy-3,4,5-tri(nonoxy)phenyl] hydrogen carbonate
CID 87860728
1-(2,3,4-tripropoxyphenyl)ethanone
CID 93191480
methyl 3,4-dibutoxy-2-hydroxybenzoate
CID 122417744
(3-ethyl-2-hydroxy-4-methylphenyl) hydrogen carbonate
CID 69349284
(2-hydroxy-6-propoxy-3,4,5-tripropylphenyl) hydrogen carbonate
CID 87859536
3-(2-phenylethenyl)-2,6-dipropoxyphenol
CID 174666093

Frequently Asked Questions

What is the IUPAC name of (2-hydroxy-3,4-dipropoxyphenyl) hydrogen carbonate?
The IUPAC name of (2-hydroxy-3,4-dipropoxyphenyl) hydrogen carbonate (CID 69498730) is (2-hydroxy-3,4-dipropoxyphenyl) hydrogen carbonate.
What is the SMILES notation for (2-hydroxy-3,4-dipropoxyphenyl) hydrogen carbonate?
The canonical SMILES for (2-hydroxy-3,4-dipropoxyphenyl) hydrogen carbonate is CCCOc1ccc(OC(=O)O)c(O)c1OCCC.
What is the InChIKey of (2-hydroxy-3,4-dipropoxyphenyl) hydrogen carbonate?
The InChIKey is XJCNCZSFFFTTJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O6/c1-3-7-17-10-6-5-9(19-13(15)16)11(14)12(10)18-8-4-2/h5-6,14H,3-4,7-8H2,1-2H3,(H,15,16).
What are the key properties of (2-hydroxy-3,4-dipropoxyphenyl) hydrogen carbonate?
(2-hydroxy-3,4-dipropoxyphenyl) hydrogen carbonate has a molecular weight of 270.28 g/mol, XLogP of 3.03, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxy-3,4-dipropoxyphenyl) hydrogen carbonate is sourced from PubChem (CID 69498730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).