methyl 2,2,3,3,4,4-hexachlorooctadecanoate

C19H32Cl6O2 — CID 118195443

IUPACmethyl 2,2,3,3,4,4-hexachlorooctadecanoate
SMILESCCCCCCCCCCCCCCC(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)C(=O)OC
InChIInChI=1S/C19H32Cl6O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17(20,21)19(24,25)18(22,23)16(26)27-2/h3-15H2,1-2H3
InChIKeyKXNBYDVJACTDEM-UHFFFAOYSA-N
MW505.18 g/mol
LogP8.77
Rot. Bonds16

About methyl 2,2,3,3,4,4-hexachlorooctadecanoate

methyl 2,2,3,3,4,4-hexachlorooctadecanoate (PubChem CID 118195443) has the molecular formula C19H32Cl6O2 and a molecular weight of 505.18 g/mol. Its IUPAC name is methyl 2,2,3,3,4,4-hexachlorooctadecanoate.

Molecular Properties

Compound Namemethyl 2,2,3,3,4,4-hexachlorooctadecanoate
PubChem CID118195443
Molecular FormulaC19H32Cl6O2
Molecular Weight505.18 g/mol
Exact Mass502.05
IUPAC Namemethyl 2,2,3,3,4,4-hexachlorooctadecanoate
SMILESCCCCCCCCCCCCCCC(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)C(=O)OC
InChIInChI=1S/C19H32Cl6O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17(20,21)19(24,25)18(22,23)16(26)27-2/h3-15H2,1-2H3
InChIKeyKXNBYDVJACTDEM-UHFFFAOYSA-N
XLogP8.77
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.18
LogP ≤ 58.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 2-chloro-2-methyldodecanoate
CID 14293501
azanium methyl 2,2-dimethyloctadecanoate
CID 22238515
dimethyl 2,2-di(nonyl)propanedioate
CID 166760695
methyl 2,2-difluoroheptadecanoate
CID 150501536
methyl 2,2-difluorodecanoate
CID 22025599
2,2,3,3-tetrachlorodecanoic acid
CID 91357107
1,1,1,2,2,3,3-heptachloroundecane
CID 170849896
methyl 2-hydroxy-2-methylnonanoate
CID 62212880
methyl 2-amino-2-hydroxytetradecanoate
CID 174591192
ethene;methyl 2,2-diacetyloctadecanoate
CID 88843379
methyl 2-methyl-2-sulfanylnonadecanoate
CID 88720330
2,2-bis(methoxycarbonyl)decanoic acid
CID 137333541

Frequently Asked Questions

What is the IUPAC name of methyl 2,2,3,3,4,4-hexachlorooctadecanoate?
The IUPAC name of methyl 2,2,3,3,4,4-hexachlorooctadecanoate (CID 118195443) is methyl 2,2,3,3,4,4-hexachlorooctadecanoate.
What is the SMILES notation for methyl 2,2,3,3,4,4-hexachlorooctadecanoate?
The canonical SMILES for methyl 2,2,3,3,4,4-hexachlorooctadecanoate is CCCCCCCCCCCCCCC(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)C(=O)OC.
What is the InChIKey of methyl 2,2,3,3,4,4-hexachlorooctadecanoate?
The InChIKey is KXNBYDVJACTDEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32Cl6O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17(20,21)19(24,25)18(22,23)16(26)27-2/h3-15H2,1-2H3.
What are the key properties of methyl 2,2,3,3,4,4-hexachlorooctadecanoate?
methyl 2,2,3,3,4,4-hexachlorooctadecanoate has a molecular weight of 505.18 g/mol, XLogP of 8.77, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,2,3,3,4,4-hexachlorooctadecanoate is sourced from PubChem (CID 118195443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).