ethyl 2,2-dichloro-3,3-diethoxypropanoate

C9H16Cl2O4 — CID 14926947

IUPACethyl 2,2-dichloro-3,3-diethoxypropanoate
SMILESCCOC(=O)C(Cl)(Cl)C(OCC)OCC
InChIInChI=1S/C9H16Cl2O4/c1-4-13-7(12)9(10,11)8(14-5-2)15-6-3/h8H,4-6H2,1-3H3
InChIKeySTORYPXBTAVHLJ-UHFFFAOYSA-N
MW259.13 g/mol
LogP2.12
Rot. Bonds7

About ethyl 2,2-dichloro-3,3-diethoxypropanoate

ethyl 2,2-dichloro-3,3-diethoxypropanoate (PubChem CID 14926947) has the molecular formula C9H16Cl2O4 and a molecular weight of 259.13 g/mol. Its IUPAC name is ethyl 2,2-dichloro-3,3-diethoxypropanoate.

Molecular Properties

Compound Nameethyl 2,2-dichloro-3,3-diethoxypropanoate
PubChem CID14926947
Molecular FormulaC9H16Cl2O4
Molecular Weight259.13 g/mol
Exact Mass258.04
IUPAC Nameethyl 2,2-dichloro-3,3-diethoxypropanoate
SMILESCCOC(=O)C(Cl)(Cl)C(OCC)OCC
InChIInChI=1S/C9H16Cl2O4/c1-4-13-7(12)9(10,11)8(14-5-2)15-6-3/h8H,4-6H2,1-3H3
InChIKeySTORYPXBTAVHLJ-UHFFFAOYSA-N
XLogP2.12
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.13
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

diethyl 2-chloro-2-[(2-chloro-1,3-diethoxy-1,3-dioxopropan-2-yl)disulfanyl]propanedioate
CID 10837297
diethyl 2-[(2R)-butan-2-yl]-2-chloropropanedioate
CID 640280
diethyl 2-(2,2-diethoxyethyl)-2-methylpropanedioate
CID 12825638
diethyl 2-chloro-2-formylpropanedioate
CID 13315764
ethyl 2-chloro-2-methoxypropanoate
CID 139826833
diethyl 2,2,3,3-tetrahydroxybutanedioate
CID 11264895
ethane-1,2-diol;ethene;ethoxyethane;ethyl 2,2,2-trichloroacetate
CID 173347819
2,2-dichloro-3,3-diethoxypropan-1-ol
CID 10998456
diethyl 2-chloro-2-(2-chloroethyl)propanedioate
CID 12521129
ethyl 4-ethoxy-2-methyl-2-(methylamino)pentanoate
CID 64706802
ethyl 2,2,4-trichloro-5-oxohexanoate
CID 139270334
ethyl 2,2-dimethylpropanoate;hydrochloride
CID 141019550

Frequently Asked Questions

What is the IUPAC name of ethyl 2,2-dichloro-3,3-diethoxypropanoate?
The IUPAC name of ethyl 2,2-dichloro-3,3-diethoxypropanoate (CID 14926947) is ethyl 2,2-dichloro-3,3-diethoxypropanoate.
What is the SMILES notation for ethyl 2,2-dichloro-3,3-diethoxypropanoate?
The canonical SMILES for ethyl 2,2-dichloro-3,3-diethoxypropanoate is CCOC(=O)C(Cl)(Cl)C(OCC)OCC.
What is the InChIKey of ethyl 2,2-dichloro-3,3-diethoxypropanoate?
The InChIKey is STORYPXBTAVHLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16Cl2O4/c1-4-13-7(12)9(10,11)8(14-5-2)15-6-3/h8H,4-6H2,1-3H3.
What are the key properties of ethyl 2,2-dichloro-3,3-diethoxypropanoate?
ethyl 2,2-dichloro-3,3-diethoxypropanoate has a molecular weight of 259.13 g/mol, XLogP of 2.12, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2-dichloro-3,3-diethoxypropanoate is sourced from PubChem (CID 14926947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).