dipentyl 2,3-dichlorobutanedioate

C14H24Cl2O4 — CID 87640918

IUPACdipentyl 2,3-dichlorobutanedioate
SMILESCCCCCOC(=O)C(Cl)C(Cl)C(=O)OCCCCC
InChIInChI=1S/C14H24Cl2O4/c1-3-5-7-9-19-13(17)11(15)12(16)14(18)20-10-8-6-4-2/h11-12H,3-10H2,1-2H3
InChIKeyTZTOHBVNFYAQOO-UHFFFAOYSA-N
MW327.25 g/mol
LogP3.67
Rot. Bonds11

About dipentyl 2,3-dichlorobutanedioate

dipentyl 2,3-dichlorobutanedioate (PubChem CID 87640918) has the molecular formula C14H24Cl2O4 and a molecular weight of 327.25 g/mol. Its IUPAC name is dipentyl 2,3-dichlorobutanedioate.

Molecular Properties

Compound Namedipentyl 2,3-dichlorobutanedioate
PubChem CID87640918
Molecular FormulaC14H24Cl2O4
Molecular Weight327.25 g/mol
Exact Mass326.11
IUPAC Namedipentyl 2,3-dichlorobutanedioate
SMILESCCCCCOC(=O)C(Cl)C(Cl)C(=O)OCCCCC
InChIInChI=1S/C14H24Cl2O4/c1-3-5-7-9-19-13(17)11(15)12(16)14(18)20-10-8-6-4-2/h11-12H,3-10H2,1-2H3
InChIKeyTZTOHBVNFYAQOO-UHFFFAOYSA-N
XLogP3.67
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.25
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze dipentyl 2,3-dichlorobutanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

nonyl 2-chloropropanoate
CID 527519
octadecyl 2-chloro-2-hydroxyacetate
CID 174607709
octyl 2-chloro-3-fluoropropanoate
CID 169291146
dibutyl 2-bromo-3-chlorobutanedioate
CID 87322576
diethyl (2S,3R)-2,3-dichlorobutanedioate
CID 13402517
didodecyl (2S,3S)-2,3-dihydroxybutanedioate
CID 95239962
dihexyl 2,3-dihydroxybutanedioate
CID 13021195
heptyl 2-aminopropanoate
CID 14657662
icosyl 2-ethylbutanoate
CID 91709792
heptadecyl (2S)-2-aminopropanoate
CID 122384608
nonadecyl 2-ethylbutanoate
CID 91709791
undecyl 2,2-dibromoacetate
CID 71430039

Frequently Asked Questions

What is the IUPAC name of dipentyl 2,3-dichlorobutanedioate?
The IUPAC name of dipentyl 2,3-dichlorobutanedioate (CID 87640918) is dipentyl 2,3-dichlorobutanedioate.
What is the SMILES notation for dipentyl 2,3-dichlorobutanedioate?
The canonical SMILES for dipentyl 2,3-dichlorobutanedioate is CCCCCOC(=O)C(Cl)C(Cl)C(=O)OCCCCC.
What is the InChIKey of dipentyl 2,3-dichlorobutanedioate?
The InChIKey is TZTOHBVNFYAQOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24Cl2O4/c1-3-5-7-9-19-13(17)11(15)12(16)14(18)20-10-8-6-4-2/h11-12H,3-10H2,1-2H3.
What are the key properties of dipentyl 2,3-dichlorobutanedioate?
dipentyl 2,3-dichlorobutanedioate has a molecular weight of 327.25 g/mol, XLogP of 3.67, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dipentyl 2,3-dichlorobutanedioate is sourced from PubChem (CID 87640918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).