5-O-(2,2-dichloroethyl) 1-O-(3-methylbut-2-enyl) pentanedioate

C12H18Cl2O4 — CID 91694909

IUPAC5-O-(2,2-dichloroethyl) 1-O-(3-methylbut-2-enyl) pentanedioate
SMILESCC(C)=CCOC(=O)CCCC(=O)OCC(Cl)Cl
InChIInChI=1S/C12H18Cl2O4/c1-9(2)6-7-17-11(15)4-3-5-12(16)18-8-10(13)14/h6,10H,3-5,7-8H2,1-2H3
InChIKeyFWPWPOKNRKZFII-UHFFFAOYSA-N
MW297.18 g/mol
LogP3.01
Rot. Bonds8

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

5-O-(2,2-dichloroethyl) 1-O-(3-methylbut-2-enyl) pentanedioate (PubChem CID 91694909) has the molecular formula C12H18Cl2O4 and a molecular weight of 297.18 g/mol. Its IUPAC name is 5-O-(2,2-dichloroethyl) 1-O-(3-methylbut-2-enyl) pentanedioate.

Molecular Properties

Compound Name5-O-(2,2-dichloroethyl) 1-O-(3-methylbut-2-enyl) pentanedioate
PubChem CID91694909
Molecular FormulaC12H18Cl2O4
Molecular Weight297.18 g/mol
Exact Mass296.06
IUPAC Name5-O-(2,2-dichloroethyl) 1-O-(3-methylbut-2-enyl) pentanedioate
SMILESCC(C)=CCOC(=O)CCCC(=O)OCC(Cl)Cl
InChIInChI=1S/C12H18Cl2O4/c1-9(2)6-7-17-11(15)4-3-5-12(16)18-8-10(13)14/h6,10H,3-5,7-8H2,1-2H3
InChIKeyFWPWPOKNRKZFII-UHFFFAOYSA-N
XLogP3.01
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.18
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,2-dichloroethyl hexadecanoate
CID 527760
3-methylbut-2-enyl 2,2-dichloroacetate
CID 11138055
5-O-(2,2,3,4,4,4-hexafluorobutyl) 1-O-(3-methylbut-2-enyl) pentanedioate
CID 91694917
1-O-[(E)-hex-3-enyl] 5-O-(3-methylbut-2-enyl) pentanedioate
CID 91694877
1-O-(3-methylbut-2-enyl) 5-O-(2,3,5-trichlorophenyl) pentanedioate
CID 91695101
bis[(2Z)-3,7-dimethylocta-2,6-dienyl] hexanedioate
CID 102530693
5-[(2E)-3,7-dimethylocta-2,6-dienoxy]-5-oxopentanoic acid
CID 87993792
3-methylbut-2-enyl 3-oxobutanoate
CID 4173429
sodium 5-[(2E)-3,7-dimethylocta-2,6-dienoxy]-5-oxopentanoate
CID 160844928
4-O-heptan-4-yl 1-O-(3-methylbut-2-enyl) butanedioate
CID 91694817
[(2E)-3,7-dimethylocta-2,6-dienyl] 4-bromobutanoate
CID 176892958
3,7-dimethylocta-2,6-dienyl 7,11-dimethyldodeca-6,10-dienoate
CID 91565199

Frequently Asked Questions

What is the IUPAC name of 5-O-(2,2-dichloroethyl) 1-O-(3-methylbut-2-enyl) pentanedioate?
The IUPAC name of 5-O-(2,2-dichloroethyl) 1-O-(3-methylbut-2-enyl) pentanedioate (CID 91694909) is 5-O-(2,2-dichloroethyl) 1-O-(3-methylbut-2-enyl) pentanedioate.
What is the SMILES notation for 5-O-(2,2-dichloroethyl) 1-O-(3-methylbut-2-enyl) pentanedioate?
The canonical SMILES for 5-O-(2,2-dichloroethyl) 1-O-(3-methylbut-2-enyl) pentanedioate is CC(C)=CCOC(=O)CCCC(=O)OCC(Cl)Cl.
What is the InChIKey of 5-O-(2,2-dichloroethyl) 1-O-(3-methylbut-2-enyl) pentanedioate?
The InChIKey is FWPWPOKNRKZFII-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18Cl2O4/c1-9(2)6-7-17-11(15)4-3-5-12(16)18-8-10(13)14/h6,10H,3-5,7-8H2,1-2H3.
What are the key properties of 5-O-(2,2-dichloroethyl) 1-O-(3-methylbut-2-enyl) pentanedioate?
5-O-(2,2-dichloroethyl) 1-O-(3-methylbut-2-enyl) pentanedioate has a molecular weight of 297.18 g/mol, XLogP of 3.01, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-(2,2-dichloroethyl) 1-O-(3-methylbut-2-enyl) pentanedioate is sourced from PubChem (CID 91694909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).