[3-(hydroxymethyl)phenyl]methyl hydrogen carbonate

C9H10O4 — CID 118200073

IUPAC[3-(hydroxymethyl)phenyl]methyl hydrogen carbonate
SMILESO=C(O)OCc1cccc(CO)c1
InChIInChI=1S/C9H10O4/c10-5-7-2-1-3-8(4-7)6-13-9(11)12/h1-4,10H,5-6H2,(H,11,12)
InChIKeyWYNRTOFRMQTVLT-UHFFFAOYSA-N
MW182.17 g/mol
LogP1.37
Rot. Bonds3

About [3-(hydroxymethyl)phenyl]methyl hydrogen carbonate

[3-(hydroxymethyl)phenyl]methyl hydrogen carbonate (PubChem CID 118200073) has the molecular formula C9H10O4 and a molecular weight of 182.17 g/mol. Its IUPAC name is [3-(hydroxymethyl)phenyl]methyl hydrogen carbonate.

Molecular Properties

Compound Name[3-(hydroxymethyl)phenyl]methyl hydrogen carbonate
PubChem CID118200073
Molecular FormulaC9H10O4
Molecular Weight182.17 g/mol
Exact Mass182.06
IUPAC Name[3-(hydroxymethyl)phenyl]methyl hydrogen carbonate
SMILESO=C(O)OCc1cccc(CO)c1
InChIInChI=1S/C9H10O4/c10-5-7-2-1-3-8(4-7)6-13-9(11)12/h1-4,10H,5-6H2,(H,11,12)
InChIKeyWYNRTOFRMQTVLT-UHFFFAOYSA-N
XLogP1.37
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.17
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

CID 174906307
CID 174906307
4-[[3-(hydroxymethyl)phenyl]methoxymethyl]benzoic acid
CID 146227717
[3-(methoxycarbonyloxymethyl)phenyl]methyl methyl carbonate
CID 23220275
(2S)-2-amino-3-[3-(hydroxymethyl)phenyl]propanoic acid
CID 67059715
[3-(hydroxymethyl)phenyl]methyl 2-acetyloxybenzoate
CID 57485100
benzyl hydrogen carbonate;prop-2-enoic acid
CID 68849942
2-[3-(hydroxymethyl)phenyl]acetohydrazide
CID 153495753
(4-hydroxyphenyl)methyl hydrogen carbonate
CID 19956654
[3-(aminomethyl)phenyl]methyl acetate
CID 147642201
4-[3-(hydroxymethyl)phenyl]butanoic acid
CID 123133673
4-[3-(hydroxymethyl)phenoxy]butanamide
CID 123197567
4-[2-[3-(hydroxymethyl)phenyl]ethyl]benzoic acid
CID 174540929

Frequently Asked Questions

What is the IUPAC name of [3-(hydroxymethyl)phenyl]methyl hydrogen carbonate?
The IUPAC name of [3-(hydroxymethyl)phenyl]methyl hydrogen carbonate (CID 118200073) is [3-(hydroxymethyl)phenyl]methyl hydrogen carbonate.
What is the SMILES notation for [3-(hydroxymethyl)phenyl]methyl hydrogen carbonate?
The canonical SMILES for [3-(hydroxymethyl)phenyl]methyl hydrogen carbonate is O=C(O)OCc1cccc(CO)c1.
What is the InChIKey of [3-(hydroxymethyl)phenyl]methyl hydrogen carbonate?
The InChIKey is WYNRTOFRMQTVLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O4/c10-5-7-2-1-3-8(4-7)6-13-9(11)12/h1-4,10H,5-6H2,(H,11,12).
What are the key properties of [3-(hydroxymethyl)phenyl]methyl hydrogen carbonate?
[3-(hydroxymethyl)phenyl]methyl hydrogen carbonate has a molecular weight of 182.17 g/mol, XLogP of 1.37, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(hydroxymethyl)phenyl]methyl hydrogen carbonate is sourced from PubChem (CID 118200073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).