acetyl chloride;2-(3,4-dihydroxyphenyl)acetic acid;methyl 2-(3,4-dihydroxyphenyl)acetate

C19H21ClO9 — CID 160505417

IUPACacetyl chloride;2-(3,4-dihydroxyphenyl)acetic acid;methyl 2-(3,4-dihydroxyphenyl)acetate
SMILESCC(=O)Cl.COC(=O)Cc1ccc(O)c(O)c1.O=C(O)Cc1ccc(O)c(O)c1
InChIInChI=1S/C9H10O4.C8H8O4.C2H3ClO/c1-13-9(12)5-6-2-3-7(10)8(11)4-6;9-6-2-1-5(3-7(6)10)4-8(11)12;1-2(3)4/h2-4,10-11H,5H2,1H3;1-3,9-10H,4H2,(H,11,12);1H3
InChIKeyQSIGXGWGWMRPKV-UHFFFAOYSA-N
MW428.82 g/mol
LogP2.31
Rot. Bonds4

About acetyl chloride;2-(3,4-dihydroxyphenyl)acetic acid;methyl 2-(3,4-dihydroxyphenyl)acetate

acetyl chloride;2-(3,4-dihydroxyphenyl)acetic acid;methyl 2-(3,4-dihydroxyphenyl)acetate (PubChem CID 160505417) has the molecular formula C19H21ClO9 and a molecular weight of 428.82 g/mol. Its IUPAC name is acetyl chloride;2-(3,4-dihydroxyphenyl)acetic acid;methyl 2-(3,4-dihydroxyphenyl)acetate.

Molecular Properties

Compound Nameacetyl chloride;2-(3,4-dihydroxyphenyl)acetic acid;methyl 2-(3,4-dihydroxyphenyl)acetate
PubChem CID160505417
Molecular FormulaC19H21ClO9
Molecular Weight428.82 g/mol
Exact Mass428.09
IUPAC Nameacetyl chloride;2-(3,4-dihydroxyphenyl)acetic acid;methyl 2-(3,4-dihydroxyphenyl)acetate
SMILESCC(=O)Cl.COC(=O)Cc1ccc(O)c(O)c1.O=C(O)Cc1ccc(O)c(O)c1
InChIInChI=1S/C9H10O4.C8H8O4.C2H3ClO/c1-13-9(12)5-6-2-3-7(10)8(11)4-6;9-6-2-1-5(3-7(6)10)4-8(11)12;1-2(3)4/h2-4,10-11H,5H2,1H3;1-3,9-10H,4H2,(H,11,12);1H3
InChIKeyQSIGXGWGWMRPKV-UHFFFAOYSA-N
XLogP2.31
TPSA161.59 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.82
LogP ≤ 52.31
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of acetyl chloride;2-(3,4-dihydroxyphenyl)acetic acid;methyl 2-(3,4-dihydroxyphenyl)acetate?
The IUPAC name of acetyl chloride;2-(3,4-dihydroxyphenyl)acetic acid;methyl 2-(3,4-dihydroxyphenyl)acetate (CID 160505417) is acetyl chloride;2-(3,4-dihydroxyphenyl)acetic acid;methyl 2-(3,4-dihydroxyphenyl)acetate.
What is the SMILES notation for acetyl chloride;2-(3,4-dihydroxyphenyl)acetic acid;methyl 2-(3,4-dihydroxyphenyl)acetate?
The canonical SMILES for acetyl chloride;2-(3,4-dihydroxyphenyl)acetic acid;methyl 2-(3,4-dihydroxyphenyl)acetate is CC(=O)Cl.COC(=O)Cc1ccc(O)c(O)c1.O=C(O)Cc1ccc(O)c(O)c1.
What is the InChIKey of acetyl chloride;2-(3,4-dihydroxyphenyl)acetic acid;methyl 2-(3,4-dihydroxyphenyl)acetate?
The InChIKey is QSIGXGWGWMRPKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O4.C8H8O4.C2H3ClO/c1-13-9(12)5-6-2-3-7(10)8(11)4-6;9-6-2-1-5(3-7(6)10)4-8(11)12;1-2(3)4/h2-4,10-11H,5H2,1H3;1-3,9-10H,4H2,(H,11,12);1H3.
What are the key properties of acetyl chloride;2-(3,4-dihydroxyphenyl)acetic acid;methyl 2-(3,4-dihydroxyphenyl)acetate?
acetyl chloride;2-(3,4-dihydroxyphenyl)acetic acid;methyl 2-(3,4-dihydroxyphenyl)acetate has a molecular weight of 428.82 g/mol, XLogP of 2.31, 4 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl chloride;2-(3,4-dihydroxyphenyl)acetic acid;methyl 2-(3,4-dihydroxyphenyl)acetate is sourced from PubChem (CID 160505417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).