1-O-ethyl 3-O-propanoyl 2-chloro-2-ethylpropanedioate

C10H15ClO5 — CID 23037019

IUPAC1-O-ethyl 3-O-propanoyl 2-chloro-2-ethylpropanedioate
SMILESCCOC(=O)C(Cl)(CC)C(=O)OC(=O)CC
InChIInChI=1S/C10H15ClO5/c1-4-7(12)16-9(14)10(11,5-2)8(13)15-6-3/h4-6H2,1-3H3
InChIKeyYHFZSGYKQNUVIJ-UHFFFAOYSA-N
MW250.68 g/mol
LogP1.42
Rot. Bonds5

About 1-O-ethyl 3-O-propanoyl 2-chloro-2-ethylpropanedioate

1-O-ethyl 3-O-propanoyl 2-chloro-2-ethylpropanedioate (PubChem CID 23037019) has the molecular formula C10H15ClO5 and a molecular weight of 250.68 g/mol. Its IUPAC name is 1-O-ethyl 3-O-propanoyl 2-chloro-2-ethylpropanedioate.

Molecular Properties

Compound Name1-O-ethyl 3-O-propanoyl 2-chloro-2-ethylpropanedioate
PubChem CID23037019
Molecular FormulaC10H15ClO5
Molecular Weight250.68 g/mol
Exact Mass250.06
IUPAC Name1-O-ethyl 3-O-propanoyl 2-chloro-2-ethylpropanedioate
SMILESCCOC(=O)C(Cl)(CC)C(=O)OC(=O)CC
InChIInChI=1S/C10H15ClO5/c1-4-7(12)16-9(14)10(11,5-2)8(13)15-6-3/h4-6H2,1-3H3
InChIKeyYHFZSGYKQNUVIJ-UHFFFAOYSA-N
XLogP1.42
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.68
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 3-O-propanoyl 2-chloro-2-ethylpropanedioate?
The IUPAC name of 1-O-ethyl 3-O-propanoyl 2-chloro-2-ethylpropanedioate (CID 23037019) is 1-O-ethyl 3-O-propanoyl 2-chloro-2-ethylpropanedioate.
What is the SMILES notation for 1-O-ethyl 3-O-propanoyl 2-chloro-2-ethylpropanedioate?
The canonical SMILES for 1-O-ethyl 3-O-propanoyl 2-chloro-2-ethylpropanedioate is CCOC(=O)C(Cl)(CC)C(=O)OC(=O)CC.
What is the InChIKey of 1-O-ethyl 3-O-propanoyl 2-chloro-2-ethylpropanedioate?
The InChIKey is YHFZSGYKQNUVIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15ClO5/c1-4-7(12)16-9(14)10(11,5-2)8(13)15-6-3/h4-6H2,1-3H3.
What are the key properties of 1-O-ethyl 3-O-propanoyl 2-chloro-2-ethylpropanedioate?
1-O-ethyl 3-O-propanoyl 2-chloro-2-ethylpropanedioate has a molecular weight of 250.68 g/mol, XLogP of 1.42, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 3-O-propanoyl 2-chloro-2-ethylpropanedioate is sourced from PubChem (CID 23037019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).