acetic acid;3-(hydroxymethyl)chromen-2-one

C12H12O5 — CID 174966490

IUPACacetic acid;3-(hydroxymethyl)chromen-2-one
SMILESCC(=O)O.O=c1oc2ccccc2cc1CO
InChIInChI=1S/C10H8O3.C2H4O2/c11-6-8-5-7-3-1-2-4-9(7)13-10(8)12;1-2(3)4/h1-5,11H,6H2;1H3,(H,3,4)
InChIKeyRTARRVVCIYZUJS-UHFFFAOYSA-N
MW236.22 g/mol
LogP1.38
Rot. Bonds1

About acetic acid;3-(hydroxymethyl)chromen-2-one

acetic acid;3-(hydroxymethyl)chromen-2-one (PubChem CID 174966490) has the molecular formula C12H12O5 and a molecular weight of 236.22 g/mol. Its IUPAC name is acetic acid;3-(hydroxymethyl)chromen-2-one.

Molecular Properties

Compound Nameacetic acid;3-(hydroxymethyl)chromen-2-one
PubChem CID174966490
Molecular FormulaC12H12O5
Molecular Weight236.22 g/mol
Exact Mass236.07
IUPAC Nameacetic acid;3-(hydroxymethyl)chromen-2-one
SMILESCC(=O)O.O=c1oc2ccccc2cc1CO
InChIInChI=1S/C10H8O3.C2H4O2/c11-6-8-5-7-3-1-2-4-9(7)13-10(8)12;1-2(3)4/h1-5,11H,6H2;1H3,(H,3,4)
InChIKeyRTARRVVCIYZUJS-UHFFFAOYSA-N
XLogP1.38
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.22
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(hydroxymethyl)chromen-2-one
CID 22921481
3-(diethylamino)chromen-2-one;3-(hydroxymethyl)chromen-2-one
CID 87103222
2-(2-oxochromen-3-yl)acetyl bromide
CID 166175025
3-[6-(2-oxochromen-3-yl)hexyl]chromen-2-one
CID 132548906
3-oxo-4-(2-oxochromen-3-yl)butane-1-sulfonic acid
CID 139325098
3-(2-bromoethyl)chromen-2-one;methanamine
CID 175061055
carbonic acid;(2-oxochromen-3-yl) acetate
CID 87637684
[(2-oxochromen-3-yl)methylamino]methanesulfonic acid
CID 167094488
3-[(2S)-2-anilino-3-hydroxypropyl]chromen-2-one
CID 50941827
2-oxochromene-3-carboxylic acid
CID 161011590
3-[(2-hydroxy-5-methylphenyl)methyl]chromen-2-one
CID 10355547
3-[2-(4-ethoxyphenyl)-2-oxoethyl]chromen-2-one
CID 4087917

Frequently Asked Questions

What is the IUPAC name of acetic acid;3-(hydroxymethyl)chromen-2-one?
The IUPAC name of acetic acid;3-(hydroxymethyl)chromen-2-one (CID 174966490) is acetic acid;3-(hydroxymethyl)chromen-2-one.
What is the SMILES notation for acetic acid;3-(hydroxymethyl)chromen-2-one?
The canonical SMILES for acetic acid;3-(hydroxymethyl)chromen-2-one is CC(=O)O.O=c1oc2ccccc2cc1CO.
What is the InChIKey of acetic acid;3-(hydroxymethyl)chromen-2-one?
The InChIKey is RTARRVVCIYZUJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8O3.C2H4O2/c11-6-8-5-7-3-1-2-4-9(7)13-10(8)12;1-2(3)4/h1-5,11H,6H2;1H3,(H,3,4).
What are the key properties of acetic acid;3-(hydroxymethyl)chromen-2-one?
acetic acid;3-(hydroxymethyl)chromen-2-one has a molecular weight of 236.22 g/mol, XLogP of 1.38, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;3-(hydroxymethyl)chromen-2-one is sourced from PubChem (CID 174966490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).