acetic acid;ethyl 4-acetyloxy-4-chloro-2-hydroxy-2-methylbutanoate;2-hydroxy-4-methyl-2H-furan-5-one;hydrochloride

C16H26Cl2O10 — CID 160836772

IUPACacetic acid;ethyl 4-acetyloxy-4-chloro-2-hydroxy-2-methylbutanoate;2-hydroxy-4-methyl-2H-furan-5-one;hydrochloride
SMILESCC(=O)O.CC1=CC(O)OC1=O.CCOC(=O)C(C)(O)CC(Cl)OC(C)=O.Cl
InChIInChI=1S/C9H15ClO5.C5H6O3.C2H4O2.ClH/c1-4-14-8(12)9(3,13)5-7(10)15-6(2)11;1-3-2-4(6)8-5(3)7;1-2(3)4;/h7,13H,4-5H2,1-3H3;2,4,6H,1H3;1H3,(H,3,4);1H
InChIKeyCBXVGTQJFYIACE-UHFFFAOYSA-N
MW449.28 g/mol
LogP1.14
Rot. Bonds5

About acetic acid;ethyl 4-acetyloxy-4-chloro-2-hydroxy-2-methylbutanoate;2-hydroxy-4-methyl-2H-furan-5-one;hydrochloride

acetic acid;ethyl 4-acetyloxy-4-chloro-2-hydroxy-2-methylbutanoate;2-hydroxy-4-methyl-2H-furan-5-one;hydrochloride (PubChem CID 160836772) has the molecular formula C16H26Cl2O10 and a molecular weight of 449.28 g/mol. Its IUPAC name is acetic acid;ethyl 4-acetyloxy-4-chloro-2-hydroxy-2-methylbutanoate;2-hydroxy-4-methyl-2H-furan-5-one;hydrochloride.

Molecular Properties

Compound Nameacetic acid;ethyl 4-acetyloxy-4-chloro-2-hydroxy-2-methylbutanoate;2-hydroxy-4-methyl-2H-furan-5-one;hydrochloride
PubChem CID160836772
Molecular FormulaC16H26Cl2O10
Molecular Weight449.28 g/mol
Exact Mass448.09
IUPAC Nameacetic acid;ethyl 4-acetyloxy-4-chloro-2-hydroxy-2-methylbutanoate;2-hydroxy-4-methyl-2H-furan-5-one;hydrochloride
SMILESCC(=O)O.CC1=CC(O)OC1=O.CCOC(=O)C(C)(O)CC(Cl)OC(C)=O.Cl
InChIInChI=1S/C9H15ClO5.C5H6O3.C2H4O2.ClH/c1-4-14-8(12)9(3,13)5-7(10)15-6(2)11;1-3-2-4(6)8-5(3)7;1-2(3)4;/h7,13H,4-5H2,1-3H3;2,4,6H,1H3;1H3,(H,3,4);1H
InChIKeyCBXVGTQJFYIACE-UHFFFAOYSA-N
XLogP1.14
TPSA156.66 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.28
LogP ≤ 51.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of acetic acid;ethyl 4-acetyloxy-4-chloro-2-hydroxy-2-methylbutanoate;2-hydroxy-4-methyl-2H-furan-5-one;hydrochloride?
The IUPAC name of acetic acid;ethyl 4-acetyloxy-4-chloro-2-hydroxy-2-methylbutanoate;2-hydroxy-4-methyl-2H-furan-5-one;hydrochloride (CID 160836772) is acetic acid;ethyl 4-acetyloxy-4-chloro-2-hydroxy-2-methylbutanoate;2-hydroxy-4-methyl-2H-furan-5-one;hydrochloride.
What is the SMILES notation for acetic acid;ethyl 4-acetyloxy-4-chloro-2-hydroxy-2-methylbutanoate;2-hydroxy-4-methyl-2H-furan-5-one;hydrochloride?
The canonical SMILES for acetic acid;ethyl 4-acetyloxy-4-chloro-2-hydroxy-2-methylbutanoate;2-hydroxy-4-methyl-2H-furan-5-one;hydrochloride is CC(=O)O.CC1=CC(O)OC1=O.CCOC(=O)C(C)(O)CC(Cl)OC(C)=O.Cl.
What is the InChIKey of acetic acid;ethyl 4-acetyloxy-4-chloro-2-hydroxy-2-methylbutanoate;2-hydroxy-4-methyl-2H-furan-5-one;hydrochloride?
The InChIKey is CBXVGTQJFYIACE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15ClO5.C5H6O3.C2H4O2.ClH/c1-4-14-8(12)9(3,13)5-7(10)15-6(2)11;1-3-2-4(6)8-5(3)7;1-2(3)4;/h7,13H,4-5H2,1-3H3;2,4,6H,1H3;1H3,(H,3,4);1H.
What are the key properties of acetic acid;ethyl 4-acetyloxy-4-chloro-2-hydroxy-2-methylbutanoate;2-hydroxy-4-methyl-2H-furan-5-one;hydrochloride?
acetic acid;ethyl 4-acetyloxy-4-chloro-2-hydroxy-2-methylbutanoate;2-hydroxy-4-methyl-2H-furan-5-one;hydrochloride has a molecular weight of 449.28 g/mol, XLogP of 1.14, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;ethyl 4-acetyloxy-4-chloro-2-hydroxy-2-methylbutanoate;2-hydroxy-4-methyl-2H-furan-5-one;hydrochloride is sourced from PubChem (CID 160836772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).