1-O-dec-9-enyl 5-O-(2,2-dichloroethyl) pentanedioate

C17H28Cl2O4 — CID 91705724

IUPAC1-O-dec-9-enyl 5-O-(2,2-dichloroethyl) pentanedioate
SMILESC=CCCCCCCCCOC(=O)CCCC(=O)OCC(Cl)Cl
InChIInChI=1S/C17H28Cl2O4/c1-2-3-4-5-6-7-8-9-13-22-16(20)11-10-12-17(21)23-14-15(18)19/h2,15H,1,3-14H2
InChIKeyLQCCAWQPDLXTJA-UHFFFAOYSA-N
MW367.31 g/mol
LogP4.96
Rot. Bonds15

About 1-O-dec-9-enyl 5-O-(2,2-dichloroethyl) pentanedioate

1-O-dec-9-enyl 5-O-(2,2-dichloroethyl) pentanedioate (PubChem CID 91705724) has the molecular formula C17H28Cl2O4 and a molecular weight of 367.31 g/mol. Its IUPAC name is 1-O-dec-9-enyl 5-O-(2,2-dichloroethyl) pentanedioate.

Molecular Properties

Compound Name1-O-dec-9-enyl 5-O-(2,2-dichloroethyl) pentanedioate
PubChem CID91705724
Molecular FormulaC17H28Cl2O4
Molecular Weight367.31 g/mol
Exact Mass366.14
IUPAC Name1-O-dec-9-enyl 5-O-(2,2-dichloroethyl) pentanedioate
SMILESC=CCCCCCCCCOC(=O)CCCC(=O)OCC(Cl)Cl
InChIInChI=1S/C17H28Cl2O4/c1-2-3-4-5-6-7-8-9-13-22-16(20)11-10-12-17(21)23-14-15(18)19/h2,15H,1,3-14H2
InChIKeyLQCCAWQPDLXTJA-UHFFFAOYSA-N
XLogP4.96
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.31
LogP ≤ 54.96
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Succinic acid, 2,2-dichloroethyl dec-9-en-1-yl ester
CID 91701509
Glutaric acid, 2,2-dichloroethyl but-3-en-1-yl ester
CID 91705614
Glutaric acid, 8-chlorooctyl but-3-en-1-yl ester
CID 91705631
Glutaric acid, 10-chlorodecyl dec-9-enyl ester
CID 91705669
Glutaric acid, oct-1-en-3-yl 2,2-dichloroethyl ester
CID 91709064
Glutaric acid, 2,2-dichloroethyl dec-4-enyl ester
CID 91694514
Glutaric acid, 8-chlorooctyl dec-9-enyl ester
CID 91705659
Glutaric acid, hex-5-en-1-yl 8-chlorooctyl ester
CID 91705667
Glutaric acid, 8-chlorooctyl pent-4-en-2-yl ester
CID 91706421
5-Oxo-5-undec-10-enoxypentanoate
CID 21595712

Frequently Asked Questions

What is the IUPAC name of 1-O-dec-9-enyl 5-O-(2,2-dichloroethyl) pentanedioate?
The IUPAC name of 1-O-dec-9-enyl 5-O-(2,2-dichloroethyl) pentanedioate (CID 91705724) is 1-O-dec-9-enyl 5-O-(2,2-dichloroethyl) pentanedioate.
What is the SMILES notation for 1-O-dec-9-enyl 5-O-(2,2-dichloroethyl) pentanedioate?
The canonical SMILES for 1-O-dec-9-enyl 5-O-(2,2-dichloroethyl) pentanedioate is C=CCCCCCCCCOC(=O)CCCC(=O)OCC(Cl)Cl.
What is the InChIKey of 1-O-dec-9-enyl 5-O-(2,2-dichloroethyl) pentanedioate?
The InChIKey is LQCCAWQPDLXTJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28Cl2O4/c1-2-3-4-5-6-7-8-9-13-22-16(20)11-10-12-17(21)23-14-15(18)19/h2,15H,1,3-14H2.
What are the key properties of 1-O-dec-9-enyl 5-O-(2,2-dichloroethyl) pentanedioate?
1-O-dec-9-enyl 5-O-(2,2-dichloroethyl) pentanedioate has a molecular weight of 367.31 g/mol, XLogP of 4.96, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-dec-9-enyl 5-O-(2,2-dichloroethyl) pentanedioate is sourced from PubChem (CID 91705724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).