1-O-(2,2-dichloroethyl) 5-O-(3-ethylphenyl) pentanedioate

C15H18Cl2O4 — CID 91711661

IUPAC1-O-(2,2-dichloroethyl) 5-O-(3-ethylphenyl) pentanedioate
SMILESCCc1cccc(OC(=O)CCCC(=O)OCC(Cl)Cl)c1
InChIInChI=1S/C15H18Cl2O4/c1-2-11-5-3-6-12(9-11)21-15(19)8-4-7-14(18)20-10-13(16)17/h3,5-6,9,13H,2,4,7-8,10H2,1H3
InChIKeyIQDWMYHQTNGKEL-UHFFFAOYSA-N
MW333.21 g/mol
LogP3.67
Rot. Bonds8

About 1-O-(2,2-dichloroethyl) 5-O-(3-ethylphenyl) pentanedioate

1-O-(2,2-dichloroethyl) 5-O-(3-ethylphenyl) pentanedioate (PubChem CID 91711661) has the molecular formula C15H18Cl2O4 and a molecular weight of 333.21 g/mol. Its IUPAC name is 1-O-(2,2-dichloroethyl) 5-O-(3-ethylphenyl) pentanedioate.

Molecular Properties

Compound Name1-O-(2,2-dichloroethyl) 5-O-(3-ethylphenyl) pentanedioate
PubChem CID91711661
Molecular FormulaC15H18Cl2O4
Molecular Weight333.21 g/mol
Exact Mass332.06
IUPAC Name1-O-(2,2-dichloroethyl) 5-O-(3-ethylphenyl) pentanedioate
SMILESCCc1cccc(OC(=O)CCCC(=O)OCC(Cl)Cl)c1
InChIInChI=1S/C15H18Cl2O4/c1-2-11-5-3-6-12(9-11)21-15(19)8-4-7-14(18)20-10-13(16)17/h3,5-6,9,13H,2,4,7-8,10H2,1H3
InChIKeyIQDWMYHQTNGKEL-UHFFFAOYSA-N
XLogP3.67
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.21
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3-ethylphenyl) nonanoate
CID 91711448
1-O-(3-ethylphenyl) 5-O-(3-methylbutan-2-yl) pentanedioate
CID 91711379
4-O-(3-chlorophenyl) 1-O-(2,2-dichloroethyl) butanedioate
CID 91701518
1-O-decyl 10-O-(3-ethylphenyl) decanedioate
CID 91711606
5-O-(4-bromophenyl) 1-O-(2,2-dichloroethyl) pentanedioate
CID 91709047
(3-ethylphenyl) 3-methylbutanoate
CID 91711230
[3-(hydroxymethyl)phenyl] pentanoate
CID 156905609
bis(3-methylphenyl) pentanedioate
CID 70246036
(3-pentylphenyl) octanoate;hydrobromide
CID 174977807
5-O-(2-chloro-6-fluorophenyl) 1-O-(2,2-dichloroethyl) pentanedioate
CID 91709321
(3-pentanoyloxyphenyl) hexanoate
CID 91704636
4-(3-ethylphenoxy)butanamide
CID 82040637

Frequently Asked Questions

What is the IUPAC name of 1-O-(2,2-dichloroethyl) 5-O-(3-ethylphenyl) pentanedioate?
The IUPAC name of 1-O-(2,2-dichloroethyl) 5-O-(3-ethylphenyl) pentanedioate (CID 91711661) is 1-O-(2,2-dichloroethyl) 5-O-(3-ethylphenyl) pentanedioate.
What is the SMILES notation for 1-O-(2,2-dichloroethyl) 5-O-(3-ethylphenyl) pentanedioate?
The canonical SMILES for 1-O-(2,2-dichloroethyl) 5-O-(3-ethylphenyl) pentanedioate is CCc1cccc(OC(=O)CCCC(=O)OCC(Cl)Cl)c1.
What is the InChIKey of 1-O-(2,2-dichloroethyl) 5-O-(3-ethylphenyl) pentanedioate?
The InChIKey is IQDWMYHQTNGKEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18Cl2O4/c1-2-11-5-3-6-12(9-11)21-15(19)8-4-7-14(18)20-10-13(16)17/h3,5-6,9,13H,2,4,7-8,10H2,1H3.
What are the key properties of 1-O-(2,2-dichloroethyl) 5-O-(3-ethylphenyl) pentanedioate?
1-O-(2,2-dichloroethyl) 5-O-(3-ethylphenyl) pentanedioate has a molecular weight of 333.21 g/mol, XLogP of 3.67, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(2,2-dichloroethyl) 5-O-(3-ethylphenyl) pentanedioate is sourced from PubChem (CID 91711661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).