1-(4,4-dimethylpentoxy)heptadecane;bis(1-(4,4-dimethylpentoxy)octadecane);1-[5-(4,4-dimethylpentoxy)pentyl]-3-(9-methyldecyl)benzene;1-[3-(4,4-dimethylpentoxy)propylsulfinyl]-13-methyltetradecane;1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16-hexadecachloro-1-(4,4-dimethylpentoxy)-17-methyloctadecane

C154H296Cl16O7S — CID 158391786

IUPAC1-(4,4-dimethylpentoxy)heptadecane;bis(1-(4,4-dimethylpentoxy)octadecane);1-[5-(4,4-dimethylpentoxy)pentyl]-3-(9-methyldecyl)benzene;1-[3-(4,4-dimethylpentoxy)propylsulfinyl]-13-methyltetradecane;1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16-hexadecachloro-1-(4,4-dimethylpentoxy)-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)OCCCC(C)(C)C.CC(C)CCCCCCCCCCCCS(=O)CCCOCCCC(C)(C)C.CC(C)CCCCCCCCc1cccc(CCCCCOCCCC(C)(C)C)c1.CCCCCCCCCCCCCCCCCCOCCCC(C)(C)C.CCCCCCCCCCCCCCCCCCOCCCC(C)(C)C.CCCCCCCCCCCCCCCCCOCCCC(C)(C)C
InChIInChI=1S/C29H52O.C26H38Cl16O.C25H52O2S.2C25H52O.C24H50O/c1-26(2)17-11-8-6-7-9-12-18-27-20-15-21-28(25-27)19-13-10-14-23-30-24-16-22-29(3,4)5;1-9(2)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)25(42)43-8-6-7-26(3,4)5;1-24(2)18-14-12-10-8-6-7-9-11-13-15-22-28(26)23-17-21-27-20-16-19-25(3,4)5;2*1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-26-24-21-22-25(2,3)4;1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-25-23-20-21-24(2,3)4/h15,20-21,25-26H,6-14,16-19,22-24H2,1-5H3;9-25H,6-8H2,1-5H3;24H,6-23H2,1-5H3;2*5-24H2,1-4H3;5-23H2,1-4H3
InChIKeyGXAYDINKJLXRLZ-UHFFFAOYSA-N
MW2859.37 g/mol
LogP57.13
Rot. Bonds117

About 1-(4,4-dimethylpentoxy)heptadecane;bis(1-(4,4-dimethylpentoxy)octadecane);1-[5-(4,4-dimethylpentoxy)pentyl]-3-(9-methyldecyl)benzene;1-[3-(4,4-dimethylpentoxy)propylsulfinyl]-13-methyltetradecane;1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16-hexadecachloro-1-(4,4-dimethylpentoxy)-17-methyloctadecane

1-(4,4-dimethylpentoxy)heptadecane;bis(1-(4,4-dimethylpentoxy)octadecane);1-[5-(4,4-dimethylpentoxy)pentyl]-3-(9-methyldecyl)benzene;1-[3-(4,4-dimethylpentoxy)propylsulfinyl]-13-methyltetradecane;1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16-hexadecachloro-1-(4,4-dimethylpentoxy)-17-methyloctadecane (PubChem CID 158391786) has the molecular formula C154H296Cl16O7S and a molecular weight of 2859.37 g/mol. Its IUPAC name is 1-(4,4-dimethylpentoxy)heptadecane;bis(1-(4,4-dimethylpentoxy)octadecane);1-[5-(4,4-dimethylpentoxy)pentyl]-3-(9-methyldecyl)benzene;1-[3-(4,4-dimethylpentoxy)propylsulfinyl]-13-methyltetradecane;1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16-hexadecachloro-1-(4,4-dimethylpentoxy)-17-methyloctadecane.

Molecular Properties

Compound Name1-(4,4-dimethylpentoxy)heptadecane;bis(1-(4,4-dimethylpentoxy)octadecane);1-[5-(4,4-dimethylpentoxy)pentyl]-3-(9-methyldecyl)benzene;1-[3-(4,4-dimethylpentoxy)propylsulfinyl]-13-methyltetradecane;1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16-hexadecachloro-1-(4,4-dimethylpentoxy)-17-methyloctadecane
PubChem CID158391786
Molecular FormulaC154H296Cl16O7S
Molecular Weight2859.37 g/mol
Exact Mass2849.75
IUPAC Name1-(4,4-dimethylpentoxy)heptadecane;bis(1-(4,4-dimethylpentoxy)octadecane);1-[5-(4,4-dimethylpentoxy)pentyl]-3-(9-methyldecyl)benzene;1-[3-(4,4-dimethylpentoxy)propylsulfinyl]-13-methyltetradecane;1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16-hexadecachloro-1-(4,4-dimethylpentoxy)-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)OCCCC(C)(C)C.CC(C)CCCCCCCCCCCCS(=O)CCCOCCCC(C)(C)C.CC(C)CCCCCCCCc1cccc(CCCCCOCCCC(C)(C)C)c1.CCCCCCCCCCCCCCCCCCOCCCC(C)(C)C.CCCCCCCCCCCCCCCCCCOCCCC(C)(C)C.CCCCCCCCCCCCCCCCCOCCCC(C)(C)C
InChIInChI=1S/C29H52O.C26H38Cl16O.C25H52O2S.2C25H52O.C24H50O/c1-26(2)17-11-8-6-7-9-12-18-27-20-15-21-28(25-27)19-13-10-14-23-30-24-16-22-29(3,4)5;1-9(2)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)25(42)43-8-6-7-26(3,4)5;1-24(2)18-14-12-10-8-6-7-9-11-13-15-22-28(26)23-17-21-27-20-16-19-25(3,4)5;2*1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-26-24-21-22-25(2,3)4;1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-25-23-20-21-24(2,3)4/h15,20-21,25-26H,6-14,16-19,22-24H2,1-5H3;9-25H,6-8H2,1-5H3;24H,6-23H2,1-5H3;2*5-24H2,1-4H3;5-23H2,1-4H3
InChIKeyGXAYDINKJLXRLZ-UHFFFAOYSA-N
XLogP57.13
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds117
Heavy Atoms178
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002859.37
LogP ≤ 557.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-(4,4-dimethylpentoxy)heptadecane;bis(1-(4,4-dimethylpentoxy)octadecane);1-[5-(4,4-dimethylpentoxy)pentyl]-3-(9-methyldecyl)benzene;1-[3-(4,4-dimethylpentoxy)propylsulfinyl]-13-methyltetradecane;1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16-hexadecachloro-1-(4,4-dimethylpentoxy)-17-methyloctadecane with MolForge

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Related Compounds

1-(9-methyldecyl)-3-(5-pentoxypentyl)benzene
CID 145255748
1,2,3,4,5,6,7,8,9,10,11,12,13,14-tetradecachloro-1-(4,4-dimethylpentoxy)-15-methylhexadecane
CID 126578434
13-methyl-1-(3-propoxypropylsulfinyl)tetradecane
CID 126585956
1-[5-(4,4-dimethyl-2-phenylmethoxypentoxy)pentyl]-3-(7-methyloctyl)benzene
CID 126578435
1-(7-methyloctyl)-3-[5-(2-phenylmethoxybutoxy)pentyl]benzene
CID 126562835
1-(3,3-dimethylbutoxy)-17-methyloctadecane;1-(4,4-dimethylpentoxy)-15-methylhexadecane
CID 161487633
1-(7-methyloctyl)-3-[5-(4-methyl-2-phenylmethoxypentoxy)pentyl]benzene
CID 155015067
1,3-di(tetradecyl)benzene
CID 91053224
4-octadecoxybutylbenzene
CID 70977182
5-pentoxypentylbenzene
CID 19046566
1-fluoro-3-[12-(3-propan-2-yloxypropoxy)dodecyl]benzene
CID 170689156
1-(6-methylheptyl)-4-pentylbenzene
CID 158425503

Frequently Asked Questions

What is the IUPAC name of 1-(4,4-dimethylpentoxy)heptadecane;bis(1-(4,4-dimethylpentoxy)octadecane);1-[5-(4,4-dimethylpentoxy)pentyl]-3-(9-methyldecyl)benzene;1-[3-(4,4-dimethylpentoxy)propylsulfinyl]-13-methyltetradecane;1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16-hexadecachloro-1-(4,4-dimethylpentoxy)-17-methyloctadecane?
The IUPAC name of 1-(4,4-dimethylpentoxy)heptadecane;bis(1-(4,4-dimethylpentoxy)octadecane);1-[5-(4,4-dimethylpentoxy)pentyl]-3-(9-methyldecyl)benzene;1-[3-(4,4-dimethylpentoxy)propylsulfinyl]-13-methyltetradecane;1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16-hexadecachloro-1-(4,4-dimethylpentoxy)-17-methyloctadecane (CID 158391786) is 1-(4,4-dimethylpentoxy)heptadecane;bis(1-(4,4-dimethylpentoxy)octadecane);1-[5-(4,4-dimethylpentoxy)pentyl]-3-(9-methyldecyl)benzene;1-[3-(4,4-dimethylpentoxy)propylsulfinyl]-13-methyltetradecane;1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16-hexadecachloro-1-(4,4-dimethylpentoxy)-17-methyloctadecane.
What is the SMILES notation for 1-(4,4-dimethylpentoxy)heptadecane;bis(1-(4,4-dimethylpentoxy)octadecane);1-[5-(4,4-dimethylpentoxy)pentyl]-3-(9-methyldecyl)benzene;1-[3-(4,4-dimethylpentoxy)propylsulfinyl]-13-methyltetradecane;1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16-hexadecachloro-1-(4,4-dimethylpentoxy)-17-methyloctadecane?
The canonical SMILES for 1-(4,4-dimethylpentoxy)heptadecane;bis(1-(4,4-dimethylpentoxy)octadecane);1-[5-(4,4-dimethylpentoxy)pentyl]-3-(9-methyldecyl)benzene;1-[3-(4,4-dimethylpentoxy)propylsulfinyl]-13-methyltetradecane;1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16-hexadecachloro-1-(4,4-dimethylpentoxy)-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)OCCCC(C)(C)C.CC(C)CCCCCCCCCCCCS(=O)CCCOCCCC(C)(C)C.CC(C)CCCCCCCCc1cccc(CCCCCOCCCC(C)(C)C)c1.CCCCCCCCCCCCCCCCCCOCCCC(C)(C)C.CCCCCCCCCCCCCCCCCCOCCCC(C)(C)C.CCCCCCCCCCCCCCCCCOCCCC(C)(C)C.
What is the InChIKey of 1-(4,4-dimethylpentoxy)heptadecane;bis(1-(4,4-dimethylpentoxy)octadecane);1-[5-(4,4-dimethylpentoxy)pentyl]-3-(9-methyldecyl)benzene;1-[3-(4,4-dimethylpentoxy)propylsulfinyl]-13-methyltetradecane;1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16-hexadecachloro-1-(4,4-dimethylpentoxy)-17-methyloctadecane?
The InChIKey is GXAYDINKJLXRLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H52O.C26H38Cl16O.C25H52O2S.2C25H52O.C24H50O/c1-26(2)17-11-8-6-7-9-12-18-27-20-15-21-28(25-27)19-13-10-14-23-30-24-16-22-29(3,4)5;1-9(2)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)25(42)43-8-6-7-26(3,4)5;1-24(2)18-14-12-10-8-6-7-9-11-13-15-22-28(26)23-17-21-27-20-16-19-25(3,4)5;2*1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-26-24-21-22-25(2,3)4;1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-25-23-20-21-24(2,3)4/h15,20-21,25-26H,6-14,16-19,22-24H2,1-5H3;9-25H,6-8H2,1-5H3;24H,6-23H2,1-5H3;2*5-24H2,1-4H3;5-23H2,1-4H3.
What are the key properties of 1-(4,4-dimethylpentoxy)heptadecane;bis(1-(4,4-dimethylpentoxy)octadecane);1-[5-(4,4-dimethylpentoxy)pentyl]-3-(9-methyldecyl)benzene;1-[3-(4,4-dimethylpentoxy)propylsulfinyl]-13-methyltetradecane;1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16-hexadecachloro-1-(4,4-dimethylpentoxy)-17-methyloctadecane?
1-(4,4-dimethylpentoxy)heptadecane;bis(1-(4,4-dimethylpentoxy)octadecane);1-[5-(4,4-dimethylpentoxy)pentyl]-3-(9-methyldecyl)benzene;1-[3-(4,4-dimethylpentoxy)propylsulfinyl]-13-methyltetradecane;1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16-hexadecachloro-1-(4,4-dimethylpentoxy)-17-methyloctadecane has a molecular weight of 2859.37 g/mol, XLogP of 57.13, 117 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,4-dimethylpentoxy)heptadecane;bis(1-(4,4-dimethylpentoxy)octadecane);1-[5-(4,4-dimethylpentoxy)pentyl]-3-(9-methyldecyl)benzene;1-[3-(4,4-dimethylpentoxy)propylsulfinyl]-13-methyltetradecane;1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16-hexadecachloro-1-(4,4-dimethylpentoxy)-17-methyloctadecane is sourced from PubChem (CID 158391786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).