1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16-hexadecachloro-1-(3,3-dimethylbutoxy)-17-methyloctadecane

C25H36Cl16O — CID 126578401

IUPAC1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16-hexadecachloro-1-(3,3-dimethylbutoxy)-17-methyloctadecane
SMILESCC(C)C(Cl)C(Cl)C(Cl)C(Cl)C(Cl)C(Cl)C(Cl)C(Cl)C(Cl)C(Cl)C(Cl)C(Cl)C(Cl)C(Cl)C(Cl)C(Cl)OCCC(C)(C)C
InChIInChI=1S/C25H36Cl16O/c1-8(2)9(26)10(27)11(28)12(29)13(30)14(31)15(32)16(33)17(34)18(35)19(36)20(37)21(38)22(39)23(40)24(41)42-7-6-25(3,4)5/h8-24H,6-7H2,1-5H3
InChIKeySLVHHVNKRNVLKI-UHFFFAOYSA-N
MW919.81 g/mol
LogP12.77
Rot. Bonds19

About 1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16-hexadecachloro-1-(3,3-dimethylbutoxy)-17-methyloctadecane

1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16-hexadecachloro-1-(3,3-dimethylbutoxy)-17-methyloctadecane (PubChem CID 126578401) has the molecular formula C25H36Cl16O and a molecular weight of 919.81 g/mol. Its IUPAC name is 1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16-hexadecachloro-1-(3,3-dimethylbutoxy)-17-methyloctadecane.

Molecular Properties

Compound Name1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16-hexadecachloro-1-(3,3-dimethylbutoxy)-17-methyloctadecane
PubChem CID126578401
Molecular FormulaC25H36Cl16O
Molecular Weight919.81 g/mol
Exact Mass911.78
IUPAC Name1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16-hexadecachloro-1-(3,3-dimethylbutoxy)-17-methyloctadecane
SMILESCC(C)C(Cl)C(Cl)C(Cl)C(Cl)C(Cl)C(Cl)C(Cl)C(Cl)C(Cl)C(Cl)C(Cl)C(Cl)C(Cl)C(Cl)C(Cl)C(Cl)OCCC(C)(C)C
InChIInChI=1S/C25H36Cl16O/c1-8(2)9(26)10(27)11(28)12(29)13(30)14(31)15(32)16(33)17(34)18(35)19(36)20(37)21(38)22(39)23(40)24(41)42-7-6-25(3,4)5/h8-24H,6-7H2,1-5H3
InChIKeySLVHHVNKRNVLKI-UHFFFAOYSA-N
XLogP12.77
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds19
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500919.81
LogP ≤ 512.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16-hexadecachloro-1-(3,3-dimethylbutoxy)-17-methyloctadecane?
The IUPAC name of 1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16-hexadecachloro-1-(3,3-dimethylbutoxy)-17-methyloctadecane (CID 126578401) is 1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16-hexadecachloro-1-(3,3-dimethylbutoxy)-17-methyloctadecane.
What is the SMILES notation for 1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16-hexadecachloro-1-(3,3-dimethylbutoxy)-17-methyloctadecane?
The canonical SMILES for 1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16-hexadecachloro-1-(3,3-dimethylbutoxy)-17-methyloctadecane is CC(C)C(Cl)C(Cl)C(Cl)C(Cl)C(Cl)C(Cl)C(Cl)C(Cl)C(Cl)C(Cl)C(Cl)C(Cl)C(Cl)C(Cl)C(Cl)C(Cl)OCCC(C)(C)C.
What is the InChIKey of 1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16-hexadecachloro-1-(3,3-dimethylbutoxy)-17-methyloctadecane?
The InChIKey is SLVHHVNKRNVLKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36Cl16O/c1-8(2)9(26)10(27)11(28)12(29)13(30)14(31)15(32)16(33)17(34)18(35)19(36)20(37)21(38)22(39)23(40)24(41)42-7-6-25(3,4)5/h8-24H,6-7H2,1-5H3.
What are the key properties of 1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16-hexadecachloro-1-(3,3-dimethylbutoxy)-17-methyloctadecane?
1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16-hexadecachloro-1-(3,3-dimethylbutoxy)-17-methyloctadecane has a molecular weight of 919.81 g/mol, XLogP of 12.77, 19 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16-hexadecachloro-1-(3,3-dimethylbutoxy)-17-methyloctadecane is sourced from PubChem (CID 126578401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).