diethyl 2-(1-chlorobutyl)propanedioate

C11H19ClO4 — CID 174722210

IUPACdiethyl 2-(1-chlorobutyl)propanedioate
SMILESCCCC(Cl)C(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C11H19ClO4/c1-4-7-8(12)9(10(13)15-5-2)11(14)16-6-3/h8-9H,4-7H2,1-3H3
InChIKeyGJZJGWPRJOIORQ-UHFFFAOYSA-N
MW250.72 g/mol
LogP2.14
Rot. Bonds7

About diethyl 2-(1-chlorobutyl)propanedioate

diethyl 2-(1-chlorobutyl)propanedioate (PubChem CID 174722210) has the molecular formula C11H19ClO4 and a molecular weight of 250.72 g/mol. Its IUPAC name is diethyl 2-(1-chlorobutyl)propanedioate.

Molecular Properties

Compound Namediethyl 2-(1-chlorobutyl)propanedioate
PubChem CID174722210
Molecular FormulaC11H19ClO4
Molecular Weight250.72 g/mol
Exact Mass250.10
IUPAC Namediethyl 2-(1-chlorobutyl)propanedioate
SMILESCCCC(Cl)C(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C11H19ClO4/c1-4-7-8(12)9(10(13)15-5-2)11(14)16-6-3/h8-9H,4-7H2,1-3H3
InChIKeyGJZJGWPRJOIORQ-UHFFFAOYSA-N
XLogP2.14
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.72
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (2R,3R)-2-acetyloxy-3-chlorohexanoate
CID 102062756
diethyl (2S,3R)-2,3-dichlorobutanedioate
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ethyl 2-chloro-2-hydroxyacetate
CID 19966506
2-chloro-3-ethoxy-3-oxopropan-1-olate
CID 58236158
triethyl (2R)-2-propylpropane-1,1,3-tricarboxylate
CID 87520186
triethyl 2-(dimethylamino)ethane-1,1,2-tricarboxylate
CID 134927138
diethyl 2-hept-3-yn-2-ylpropanedioate
CID 71322767
ethene;ethyl 2-propylpentanoate
CID 160741230
triethyl butane-1,1,2-tricarboxylate
CID 21331229
ethyl (2S,3S)-3-chloro-2-hydroxynonanoate
CID 10421641
ethyl 3-ethoxycarbonyloxy-2-propylpentanoate
CID 122517341
chloroform;ethyl acetate
CID 173321498

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(1-chlorobutyl)propanedioate?
The IUPAC name of diethyl 2-(1-chlorobutyl)propanedioate (CID 174722210) is diethyl 2-(1-chlorobutyl)propanedioate.
What is the SMILES notation for diethyl 2-(1-chlorobutyl)propanedioate?
The canonical SMILES for diethyl 2-(1-chlorobutyl)propanedioate is CCCC(Cl)C(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-(1-chlorobutyl)propanedioate?
The InChIKey is GJZJGWPRJOIORQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19ClO4/c1-4-7-8(12)9(10(13)15-5-2)11(14)16-6-3/h8-9H,4-7H2,1-3H3.
What are the key properties of diethyl 2-(1-chlorobutyl)propanedioate?
diethyl 2-(1-chlorobutyl)propanedioate has a molecular weight of 250.72 g/mol, XLogP of 2.14, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(1-chlorobutyl)propanedioate is sourced from PubChem (CID 174722210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).