ethyl 4-chloro-3-hydroxybutanoate;ethyl 4-chloro-3-oxobutanoate;molecular hydrogen

C12H22Cl2O6 — CID 158831463

IUPACethyl 4-chloro-3-hydroxybutanoate;ethyl 4-chloro-3-oxobutanoate;molecular hydrogen
SMILESCCOC(=O)CC(=O)CCl.CCOC(=O)CC(O)CCl.[H][H]
InChIInChI=1S/C6H11ClO3.C6H9ClO3.H2/c2*1-2-10-6(9)3-5(8)4-7;/h5,8H,2-4H2,1H3;2-4H2,1H3;1H
InChIKeyIXCDANGIGMSAIT-UHFFFAOYSA-N
MW333.21 g/mol
LogP1.53
Rot. Bonds8

About ethyl 4-chloro-3-hydroxybutanoate;ethyl 4-chloro-3-oxobutanoate;molecular hydrogen

ethyl 4-chloro-3-hydroxybutanoate;ethyl 4-chloro-3-oxobutanoate;molecular hydrogen (PubChem CID 158831463) has the molecular formula C12H22Cl2O6 and a molecular weight of 333.21 g/mol. Its IUPAC name is ethyl 4-chloro-3-hydroxybutanoate;ethyl 4-chloro-3-oxobutanoate;molecular hydrogen.

Molecular Properties

Compound Nameethyl 4-chloro-3-hydroxybutanoate;ethyl 4-chloro-3-oxobutanoate;molecular hydrogen
PubChem CID158831463
Molecular FormulaC12H22Cl2O6
Molecular Weight333.21 g/mol
Exact Mass332.08
IUPAC Nameethyl 4-chloro-3-hydroxybutanoate;ethyl 4-chloro-3-oxobutanoate;molecular hydrogen
SMILESCCOC(=O)CC(=O)CCl.CCOC(=O)CC(O)CCl.[H][H]
InChIInChI=1S/C6H11ClO3.C6H9ClO3.H2/c2*1-2-10-6(9)3-5(8)4-7;/h5,8H,2-4H2,1H3;2-4H2,1H3;1H
InChIKeyIXCDANGIGMSAIT-UHFFFAOYSA-N
XLogP1.53
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.21
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-chloro-3-hydroxybutanoate;ethyl 4-chloro-3-oxobutanoate
CID 87378301
ethyl 4-chloro-3-oxobutanoate;methanesulfonic acid
CID 172837114
2-amino-6-ethoxy-4,6-dioxohexanoic acid
CID 58922019
ethyl 2-chloroacetate
CID 7751
diethyl 2-hydroxybutanedioate;diethyl propanedioate
CID 174923020
ethyl 4-azido-3-hydroxybutanoate
CID 14685344
ethyl (3S)-4-azido-3-hydroxybutanoate
CID 10888398
[(2R)-4-ethoxy-2-hydroxy-4-oxobutyl]-trimethylazanium
CID 26730
ethyl 5-methoxy-3-oxohexanoate
CID 58193892
ethyl 3-hydroxy-4-(2,2,2-trifluoroethylamino)butanoate
CID 103235295
diethyl propanedioate;titanium
CID 174779178
diethyl propanedioate;ethane
CID 123991095

Frequently Asked Questions

What is the IUPAC name of ethyl 4-chloro-3-hydroxybutanoate;ethyl 4-chloro-3-oxobutanoate;molecular hydrogen?
The IUPAC name of ethyl 4-chloro-3-hydroxybutanoate;ethyl 4-chloro-3-oxobutanoate;molecular hydrogen (CID 158831463) is ethyl 4-chloro-3-hydroxybutanoate;ethyl 4-chloro-3-oxobutanoate;molecular hydrogen.
What is the SMILES notation for ethyl 4-chloro-3-hydroxybutanoate;ethyl 4-chloro-3-oxobutanoate;molecular hydrogen?
The canonical SMILES for ethyl 4-chloro-3-hydroxybutanoate;ethyl 4-chloro-3-oxobutanoate;molecular hydrogen is CCOC(=O)CC(=O)CCl.CCOC(=O)CC(O)CCl.[H][H].
What is the InChIKey of ethyl 4-chloro-3-hydroxybutanoate;ethyl 4-chloro-3-oxobutanoate;molecular hydrogen?
The InChIKey is IXCDANGIGMSAIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11ClO3.C6H9ClO3.H2/c2*1-2-10-6(9)3-5(8)4-7;/h5,8H,2-4H2,1H3;2-4H2,1H3;1H.
What are the key properties of ethyl 4-chloro-3-hydroxybutanoate;ethyl 4-chloro-3-oxobutanoate;molecular hydrogen?
ethyl 4-chloro-3-hydroxybutanoate;ethyl 4-chloro-3-oxobutanoate;molecular hydrogen has a molecular weight of 333.21 g/mol, XLogP of 1.53, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-chloro-3-hydroxybutanoate;ethyl 4-chloro-3-oxobutanoate;molecular hydrogen is sourced from PubChem (CID 158831463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).