2-(3,4-dihydroxyphenyl)ethyl hydrogen carbonate

C9H10O5 — CID 163076711

IUPAC2-(3,4-dihydroxyphenyl)ethyl hydrogen carbonate
SMILESO=C(O)OCCc1ccc(O)c(O)c1
InChIInChI=1S/C9H10O5/c10-7-2-1-6(5-8(7)11)3-4-14-9(12)13/h1-2,5,10-11H,3-4H2,(H,12,13)
InChIKeyXGNFGTZQILZHHS-UHFFFAOYSA-N
MW198.17 g/mol
LogP1.33
Rot. Bonds3

About 2-(3,4-dihydroxyphenyl)ethyl hydrogen carbonate

2-(3,4-dihydroxyphenyl)ethyl hydrogen carbonate (PubChem CID 163076711) has the molecular formula C9H10O5 and a molecular weight of 198.17 g/mol. Its IUPAC name is 2-(3,4-dihydroxyphenyl)ethyl hydrogen carbonate.

Molecular Properties

Compound Name2-(3,4-dihydroxyphenyl)ethyl hydrogen carbonate
PubChem CID163076711
Molecular FormulaC9H10O5
Molecular Weight198.17 g/mol
Exact Mass198.05
IUPAC Name2-(3,4-dihydroxyphenyl)ethyl hydrogen carbonate
SMILESO=C(O)OCCc1ccc(O)c(O)c1
InChIInChI=1S/C9H10O5/c10-7-2-1-6(5-8(7)11)3-4-14-9(12)13/h1-2,5,10-11H,3-4H2,(H,12,13)
InChIKeyXGNFGTZQILZHHS-UHFFFAOYSA-N
XLogP1.33
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.17
LogP ≤ 51.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

2-phenylethyl 2-(3,4-dihydroxyphenyl)acetate
CID 138558195
2-(3,4-dihydroxyphenyl)ethyl 4-(bromomethyl)benzoate
CID 121459680
2-[3-(3,4-dihydroxyphenyl)-5-methoxyphenyl]ethyl hydrogen carbonate
CID 150875584
2-(3,4-dihydroxyphenyl)ethyl (Z)-hex-3-enoate
CID 90192242
2-(3-hydroxy-4-methylphenyl)ethyl 3-[3-[2-(3,4-dihydroxyphenyl)ethoxy]-3-oxopropyl]sulfanylpropanoate
CID 158529671
2-(3,4-dihydroxyphenyl)acetic acid
CID 547
4-(2-aminoethyl)benzene-1,2-diol;methane
CID 175755753
4-(2-aminoethyl)benzene-1,2-diol;nickel
CID 175198518
CID 159860777
CID 159860777
3-(3,4-dihydroxyphenyl)propanethioic S-acid
CID 145421410
2-(3-chloro-4-hydroxyphenyl)ethyl acetate
CID 139884995
4-(3,4-dihydroxyphenyl)-2-methylidenebutanoic acid
CID 68621917

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydroxyphenyl)ethyl hydrogen carbonate?
The IUPAC name of 2-(3,4-dihydroxyphenyl)ethyl hydrogen carbonate (CID 163076711) is 2-(3,4-dihydroxyphenyl)ethyl hydrogen carbonate.
What is the SMILES notation for 2-(3,4-dihydroxyphenyl)ethyl hydrogen carbonate?
The canonical SMILES for 2-(3,4-dihydroxyphenyl)ethyl hydrogen carbonate is O=C(O)OCCc1ccc(O)c(O)c1.
What is the InChIKey of 2-(3,4-dihydroxyphenyl)ethyl hydrogen carbonate?
The InChIKey is XGNFGTZQILZHHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O5/c10-7-2-1-6(5-8(7)11)3-4-14-9(12)13/h1-2,5,10-11H,3-4H2,(H,12,13).
What are the key properties of 2-(3,4-dihydroxyphenyl)ethyl hydrogen carbonate?
2-(3,4-dihydroxyphenyl)ethyl hydrogen carbonate has a molecular weight of 198.17 g/mol, XLogP of 1.33, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydroxyphenyl)ethyl hydrogen carbonate is sourced from PubChem (CID 163076711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).