acetic acid;[5-(hydroxymethyl)-2-methoxyphenyl] acetate

C12H16O6 — CID 71380784

IUPACacetic acid;[5-(hydroxymethyl)-2-methoxyphenyl] acetate
SMILESCC(=O)O.COc1ccc(CO)cc1OC(C)=O
InChIInChI=1S/C10H12O4.C2H4O2/c1-7(12)14-10-5-8(6-11)3-4-9(10)13-2;1-2(3)4/h3-5,11H,6H2,1-2H3;1H3,(H,3,4)
InChIKeyZYBBYXAOHRWDEP-UHFFFAOYSA-N
MW256.25 g/mol
LogP1.20
Rot. Bonds3

About acetic acid;[5-(hydroxymethyl)-2-methoxyphenyl] acetate

acetic acid;[5-(hydroxymethyl)-2-methoxyphenyl] acetate (PubChem CID 71380784) has the molecular formula C12H16O6 and a molecular weight of 256.25 g/mol. Its IUPAC name is acetic acid;[5-(hydroxymethyl)-2-methoxyphenyl] acetate.

Molecular Properties

Compound Nameacetic acid;[5-(hydroxymethyl)-2-methoxyphenyl] acetate
PubChem CID71380784
Molecular FormulaC12H16O6
Molecular Weight256.25 g/mol
Exact Mass256.09
IUPAC Nameacetic acid;[5-(hydroxymethyl)-2-methoxyphenyl] acetate
SMILESCC(=O)O.COc1ccc(CO)cc1OC(C)=O
InChIInChI=1S/C10H12O4.C2H4O2/c1-7(12)14-10-5-8(6-11)3-4-9(10)13-2;1-2(3)4/h3-5,11H,6H2,1-2H3;1H3,(H,3,4)
InChIKeyZYBBYXAOHRWDEP-UHFFFAOYSA-N
XLogP1.20
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.25
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[5-(cyanomethyl)-2-methoxyphenyl] acetate
CID 11052761
acetic acid;butane-2,3-dione;4-(hydroxymethyl)-2-methoxyphenol
CID 175343442
acetic acid;(2-methoxy-4-prop-2-enylphenyl) acetate
CID 159570421
(4-ethyl-2-methoxyphenyl) acetate;propane
CID 160615709
[2-acetyloxy-4-(2-hydroxyethyl)phenyl] acetate
CID 11694368
[4-(hydroxymethyl)-2-methoxyphenyl] formate
CID 134186869
methyl 2-(4-acetyloxy-3-methoxyphenyl)acetate
CID 586458
[4-(2,3-dihydroxypropyl)-2-methoxyphenyl] acetate
CID 71332482
(2-methoxy-4-prop-2-ynylphenyl) acetate
CID 101260759
4-(hydroxymethyl)-2-methoxyphenol;bis(2-methylprop-2-enoic acid)
CID 118541193
methyl (2R)-2-acetamido-3-(3-acetyloxy-4-methoxyphenyl)propanoate
CID 11565804
[5-(hydroxymethyl)-2-methoxyphenoxy]boronic acid
CID 142791148

Frequently Asked Questions

What is the IUPAC name of acetic acid;[5-(hydroxymethyl)-2-methoxyphenyl] acetate?
The IUPAC name of acetic acid;[5-(hydroxymethyl)-2-methoxyphenyl] acetate (CID 71380784) is acetic acid;[5-(hydroxymethyl)-2-methoxyphenyl] acetate.
What is the SMILES notation for acetic acid;[5-(hydroxymethyl)-2-methoxyphenyl] acetate?
The canonical SMILES for acetic acid;[5-(hydroxymethyl)-2-methoxyphenyl] acetate is CC(=O)O.COc1ccc(CO)cc1OC(C)=O.
What is the InChIKey of acetic acid;[5-(hydroxymethyl)-2-methoxyphenyl] acetate?
The InChIKey is ZYBBYXAOHRWDEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O4.C2H4O2/c1-7(12)14-10-5-8(6-11)3-4-9(10)13-2;1-2(3)4/h3-5,11H,6H2,1-2H3;1H3,(H,3,4).
What are the key properties of acetic acid;[5-(hydroxymethyl)-2-methoxyphenyl] acetate?
acetic acid;[5-(hydroxymethyl)-2-methoxyphenyl] acetate has a molecular weight of 256.25 g/mol, XLogP of 1.20, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;[5-(hydroxymethyl)-2-methoxyphenyl] acetate is sourced from PubChem (CID 71380784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).