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

C27H42Cl14O — CID 130396098

IUPAC1,2,3,4,5,6,7,8,9,10,11,13,15,16-tetradecachloro-1-(3,3-dimethylbutoxy)-12,14,17-trimethyloctadecane
SMILESCC(C)C(Cl)C(Cl)C(C)C(Cl)C(C)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/C27H42Cl14O/c1-10(2)13(28)15(30)11(3)14(29)12(4)16(31)17(32)18(33)19(34)20(35)21(36)22(37)23(38)24(39)25(40)26(41)42-9-8-27(5,6)7/h10-26H,8-9H2,1-7H3
InChIKeyOJWCTEIYPFLDFC-UHFFFAOYSA-N
MW878.97 g/mol
LogP12.83
Rot. Bonds19

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

1,2,3,4,5,6,7,8,9,10,11,13,15,16-tetradecachloro-1-(3,3-dimethylbutoxy)-12,14,17-trimethyloctadecane (PubChem CID 130396098) has the molecular formula C27H42Cl14O and a molecular weight of 878.97 g/mol. Its IUPAC name is 1,2,3,4,5,6,7,8,9,10,11,13,15,16-tetradecachloro-1-(3,3-dimethylbutoxy)-12,14,17-trimethyloctadecane.

Molecular Properties

Compound Name1,2,3,4,5,6,7,8,9,10,11,13,15,16-tetradecachloro-1-(3,3-dimethylbutoxy)-12,14,17-trimethyloctadecane
PubChem CID130396098
Molecular FormulaC27H42Cl14O
Molecular Weight878.97 g/mol
Exact Mass871.89
IUPAC Name1,2,3,4,5,6,7,8,9,10,11,13,15,16-tetradecachloro-1-(3,3-dimethylbutoxy)-12,14,17-trimethyloctadecane
SMILESCC(C)C(Cl)C(Cl)C(C)C(Cl)C(C)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/C27H42Cl14O/c1-10(2)13(28)15(30)11(3)14(29)12(4)16(31)17(32)18(33)19(34)20(35)21(36)22(37)23(38)24(39)25(40)26(41)42-9-8-27(5,6)7/h10-26H,8-9H2,1-7H3
InChIKeyOJWCTEIYPFLDFC-UHFFFAOYSA-N
XLogP12.83
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds19
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500878.97
LogP ≤ 512.83
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 1,2,3,4,5,6,7,8,9,10,11,13,15,16-tetradecachloro-1-(3,3-dimethylbutoxy)-12,14,17-trimethyloctadecane?
The IUPAC name of 1,2,3,4,5,6,7,8,9,10,11,13,15,16-tetradecachloro-1-(3,3-dimethylbutoxy)-12,14,17-trimethyloctadecane (CID 130396098) is 1,2,3,4,5,6,7,8,9,10,11,13,15,16-tetradecachloro-1-(3,3-dimethylbutoxy)-12,14,17-trimethyloctadecane.
What is the SMILES notation for 1,2,3,4,5,6,7,8,9,10,11,13,15,16-tetradecachloro-1-(3,3-dimethylbutoxy)-12,14,17-trimethyloctadecane?
The canonical SMILES for 1,2,3,4,5,6,7,8,9,10,11,13,15,16-tetradecachloro-1-(3,3-dimethylbutoxy)-12,14,17-trimethyloctadecane is CC(C)C(Cl)C(Cl)C(C)C(Cl)C(C)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 1,2,3,4,5,6,7,8,9,10,11,13,15,16-tetradecachloro-1-(3,3-dimethylbutoxy)-12,14,17-trimethyloctadecane?
The InChIKey is OJWCTEIYPFLDFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42Cl14O/c1-10(2)13(28)15(30)11(3)14(29)12(4)16(31)17(32)18(33)19(34)20(35)21(36)22(37)23(38)24(39)25(40)26(41)42-9-8-27(5,6)7/h10-26H,8-9H2,1-7H3.
What are the key properties of 1,2,3,4,5,6,7,8,9,10,11,13,15,16-tetradecachloro-1-(3,3-dimethylbutoxy)-12,14,17-trimethyloctadecane?
1,2,3,4,5,6,7,8,9,10,11,13,15,16-tetradecachloro-1-(3,3-dimethylbutoxy)-12,14,17-trimethyloctadecane has a molecular weight of 878.97 g/mol, XLogP of 12.83, 19 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,5,6,7,8,9,10,11,13,15,16-tetradecachloro-1-(3,3-dimethylbutoxy)-12,14,17-trimethyloctadecane is sourced from PubChem (CID 130396098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).