2,2,3,3,4,4,4-heptachlorobutanoyl 2,2,3,3,4,4,4-heptachlorobutanoate

C8Cl14O3 — CID 130331707

IUPAC2,2,3,3,4,4,4-heptachlorobutanoyl 2,2,3,3,4,4,4-heptachlorobutanoate
SMILESO=C(OC(=O)C(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)Cl)C(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)Cl
InChIInChI=1S/C8Cl14O3/c9-3(10,5(13,14)7(17,18)19)1(23)25-2(24)4(11,12)6(15,16)8(20,21)22
InChIKeyVYQMRJCRBNRPTC-UHFFFAOYSA-N
MW640.43 g/mol
LogP7.49
Rot. Bonds4

About 2,2,3,3,4,4,4-heptachlorobutanoyl 2,2,3,3,4,4,4-heptachlorobutanoate

2,2,3,3,4,4,4-heptachlorobutanoyl 2,2,3,3,4,4,4-heptachlorobutanoate (PubChem CID 130331707) has the molecular formula C8Cl14O3 and a molecular weight of 640.43 g/mol. Its IUPAC name is 2,2,3,3,4,4,4-heptachlorobutanoyl 2,2,3,3,4,4,4-heptachlorobutanoate.

Molecular Properties

Compound Name2,2,3,3,4,4,4-heptachlorobutanoyl 2,2,3,3,4,4,4-heptachlorobutanoate
PubChem CID130331707
Molecular FormulaC8Cl14O3
Molecular Weight640.43 g/mol
Exact Mass633.55
IUPAC Name2,2,3,3,4,4,4-heptachlorobutanoyl 2,2,3,3,4,4,4-heptachlorobutanoate
SMILESO=C(OC(=O)C(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)Cl)C(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)Cl
InChIInChI=1S/C8Cl14O3/c9-3(10,5(13,14)7(17,18)19)1(23)25-2(24)4(11,12)6(15,16)8(20,21)22
InChIKeyVYQMRJCRBNRPTC-UHFFFAOYSA-N
XLogP7.49
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.43
LogP ≤ 57.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

butyl 2,2,3,3,4,4,4-heptachlorobutanoate
CID 174287153
(2,2,2-trichloroacetyl)oxycarbonyl 2,2,2-trichloroacetate
CID 11068173
3,3,4,4,4-pentachloro-2,2-difluorobutanoic acid
CID 154364523
dichloromethane;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate
CID 23148895
(3-chloro-1,1,3,3-tetrafluoroprop-1-en-2-yl) 2,2,2-trifluoroacetate
CID 15655236
difluoro 2,2-dichloro-3,3-difluorobutanedioate
CID 174892159
bis(2,2,2-trichloroacetyl) (Z)-but-2-enedioate
CID 88645434
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-tetratriacontachlorohexadecane
CID 172862092
1,1,2,2,3,3,3-heptachloropropan-1-ol
CID 54123336
methyl 2,2,3,3,4,4-hexachlorooctadecanoate
CID 118195443
4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecachloro-3-(1,1,2,2,2-pentachloroethyl)-2-(trichloromethyl)undec-2-enoic acid
CID 172719134
(11-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-icosafluoroundecanoyl) 11-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-icosafluoroundecaneperoxoate
CID 22166240

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,4,4,4-heptachlorobutanoyl 2,2,3,3,4,4,4-heptachlorobutanoate?
The IUPAC name of 2,2,3,3,4,4,4-heptachlorobutanoyl 2,2,3,3,4,4,4-heptachlorobutanoate (CID 130331707) is 2,2,3,3,4,4,4-heptachlorobutanoyl 2,2,3,3,4,4,4-heptachlorobutanoate.
What is the SMILES notation for 2,2,3,3,4,4,4-heptachlorobutanoyl 2,2,3,3,4,4,4-heptachlorobutanoate?
The canonical SMILES for 2,2,3,3,4,4,4-heptachlorobutanoyl 2,2,3,3,4,4,4-heptachlorobutanoate is O=C(OC(=O)C(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)Cl)C(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)Cl.
What is the InChIKey of 2,2,3,3,4,4,4-heptachlorobutanoyl 2,2,3,3,4,4,4-heptachlorobutanoate?
The InChIKey is VYQMRJCRBNRPTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8Cl14O3/c9-3(10,5(13,14)7(17,18)19)1(23)25-2(24)4(11,12)6(15,16)8(20,21)22.
What are the key properties of 2,2,3,3,4,4,4-heptachlorobutanoyl 2,2,3,3,4,4,4-heptachlorobutanoate?
2,2,3,3,4,4,4-heptachlorobutanoyl 2,2,3,3,4,4,4-heptachlorobutanoate has a molecular weight of 640.43 g/mol, XLogP of 7.49, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,4,4,4-heptachlorobutanoyl 2,2,3,3,4,4,4-heptachlorobutanoate is sourced from PubChem (CID 130331707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).