dimethyl 6,7,9,10-tetrachlorooctadecanedioate

C20H34Cl4O4 — CID 91752995

IUPACdimethyl 6,7,9,10-tetrachlorooctadecanedioate
SMILESCOC(=O)CCCCCCCC(Cl)C(Cl)CC(Cl)C(Cl)CCCCC(=O)OC
InChIInChI=1S/C20H34Cl4O4/c1-27-19(25)12-7-5-3-4-6-10-15(21)17(23)14-18(24)16(22)11-8-9-13-20(26)28-2/h15-18H,3-14H2,1-2H3
InChIKeyLZTLAQUYZDBSFM-UHFFFAOYSA-N
MW480.30 g/mol
LogP6.44
Rot. Bonds17

About dimethyl 6,7,9,10-tetrachlorooctadecanedioate

dimethyl 6,7,9,10-tetrachlorooctadecanedioate (PubChem CID 91752995) has the molecular formula C20H34Cl4O4 and a molecular weight of 480.30 g/mol. Its IUPAC name is dimethyl 6,7,9,10-tetrachlorooctadecanedioate.

Molecular Properties

Compound Namedimethyl 6,7,9,10-tetrachlorooctadecanedioate
PubChem CID91752995
Molecular FormulaC20H34Cl4O4
Molecular Weight480.30 g/mol
Exact Mass478.12
IUPAC Namedimethyl 6,7,9,10-tetrachlorooctadecanedioate
SMILESCOC(=O)CCCCCCCC(Cl)C(Cl)CC(Cl)C(Cl)CCCCC(=O)OC
InChIInChI=1S/C20H34Cl4O4/c1-27-19(25)12-7-5-3-4-6-10-15(21)17(23)14-18(24)16(22)11-8-9-13-20(26)28-2/h15-18H,3-14H2,1-2H3
InChIKeyLZTLAQUYZDBSFM-UHFFFAOYSA-N
XLogP6.44
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.30
LogP ≤ 56.44
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'}

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Related Compounds

methyl 7,8-dichlorohexadecanoate
CID 14550263
methyl 6-chloroheptanoate
CID 11423919
methyl 9-chloroundecanoate
CID 12772138
bis(dimethyl decanedioate);dimethyl hexanedioate
CID 90703426
dimethyl dotriacontanedioate
CID 14325565
dimethyl tricosanedioate
CID 12632762
methyl 12-chloroicosanoate
CID 100938376
methyl 13-chlorooctadecanoate
CID 13234952
methyl 11-chlorohexadecanoate
CID 13234969
methyl 11-chloropentadecanoate
CID 86008210
methyl 10-chloro-11-oxoundecanoate
CID 71410947
methyl 18,18-dihydroxyoctadecanoate
CID 151355235

Frequently Asked Questions

What is the IUPAC name of dimethyl 6,7,9,10-tetrachlorooctadecanedioate?
The IUPAC name of dimethyl 6,7,9,10-tetrachlorooctadecanedioate (CID 91752995) is dimethyl 6,7,9,10-tetrachlorooctadecanedioate.
What is the SMILES notation for dimethyl 6,7,9,10-tetrachlorooctadecanedioate?
The canonical SMILES for dimethyl 6,7,9,10-tetrachlorooctadecanedioate is COC(=O)CCCCCCCC(Cl)C(Cl)CC(Cl)C(Cl)CCCCC(=O)OC.
What is the InChIKey of dimethyl 6,7,9,10-tetrachlorooctadecanedioate?
The InChIKey is LZTLAQUYZDBSFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34Cl4O4/c1-27-19(25)12-7-5-3-4-6-10-15(21)17(23)14-18(24)16(22)11-8-9-13-20(26)28-2/h15-18H,3-14H2,1-2H3.
What are the key properties of dimethyl 6,7,9,10-tetrachlorooctadecanedioate?
dimethyl 6,7,9,10-tetrachlorooctadecanedioate has a molecular weight of 480.30 g/mol, XLogP of 6.44, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 6,7,9,10-tetrachlorooctadecanedioate is sourced from PubChem (CID 91752995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).