diethyl 2-(3-chloropentyl)propanedioate

C12H21ClO4 — CID 139991355

IUPACdiethyl 2-(3-chloropentyl)propanedioate
SMILESCCOC(=O)C(CCC(Cl)CC)C(=O)OCC
InChIInChI=1S/C12H21ClO4/c1-4-9(13)7-8-10(11(14)16-5-2)12(15)17-6-3/h9-10H,4-8H2,1-3H3
InChIKeyUDEUVGOMLFNCQU-UHFFFAOYSA-N
MW264.75 g/mol
LogP2.53
Rot. Bonds8

About diethyl 2-(3-chloropentyl)propanedioate

diethyl 2-(3-chloropentyl)propanedioate (PubChem CID 139991355) has the molecular formula C12H21ClO4 and a molecular weight of 264.75 g/mol. Its IUPAC name is diethyl 2-(3-chloropentyl)propanedioate.

Molecular Properties

Compound Namediethyl 2-(3-chloropentyl)propanedioate
PubChem CID139991355
Molecular FormulaC12H21ClO4
Molecular Weight264.75 g/mol
Exact Mass264.11
IUPAC Namediethyl 2-(3-chloropentyl)propanedioate
SMILESCCOC(=O)C(CCC(Cl)CC)C(=O)OCC
InChIInChI=1S/C12H21ClO4/c1-4-9(13)7-8-10(11(14)16-5-2)12(15)17-6-3/h9-10H,4-8H2,1-3H3
InChIKeyUDEUVGOMLFNCQU-UHFFFAOYSA-N
XLogP2.53
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.75
LogP ≤ 52.53
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

diethyl 2-(2-bromoethyl)propanedioate
CID 19738440
1-O-ethyl 3-O-propyl 2-propylpropanedioate
CID 175366314
diethyl (2S,3R)-2,3-dichlorobutanedioate
CID 13402517
tetraethyl (1,3-13C2)propane-1,1,3,3-tetracarboxylate
CID 76973343
3-chloropentyl 2,2-dichloroacetate
CID 13030353
diethyl 2-(2-propoxyethyl)propanedioate
CID 106454926
diethyl 2-(iodomethyl)propanedioate
CID 71339629
ethyl 2-chloro-2-hydroxyacetate
CID 19966506
1-O-ethyl 3-O-methyl (2S)-2-ethylpropanedioate
CID 34173637
diethyl 2-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]propanedioate
CID 25178903
tetraethyl (E)-dec-5-ene-1,1,10,10-tetracarboxylate
CID 135011026
ethyl 2-(2-chloroethyl)-3-oxobutanoate
CID 156705463

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(3-chloropentyl)propanedioate?
The IUPAC name of diethyl 2-(3-chloropentyl)propanedioate (CID 139991355) is diethyl 2-(3-chloropentyl)propanedioate.
What is the SMILES notation for diethyl 2-(3-chloropentyl)propanedioate?
The canonical SMILES for diethyl 2-(3-chloropentyl)propanedioate is CCOC(=O)C(CCC(Cl)CC)C(=O)OCC.
What is the InChIKey of diethyl 2-(3-chloropentyl)propanedioate?
The InChIKey is UDEUVGOMLFNCQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21ClO4/c1-4-9(13)7-8-10(11(14)16-5-2)12(15)17-6-3/h9-10H,4-8H2,1-3H3.
What are the key properties of diethyl 2-(3-chloropentyl)propanedioate?
diethyl 2-(3-chloropentyl)propanedioate has a molecular weight of 264.75 g/mol, XLogP of 2.53, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(3-chloropentyl)propanedioate is sourced from PubChem (CID 139991355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).