1,2,3,4,5,6,7,8,9,10,11,12,13,14-tetradecachloro-1-(4,4-dimethylpentoxy)-15-methylhexadecane

C24H36Cl14O — CID 126578434

IUPAC1,2,3,4,5,6,7,8,9,10,11,12,13,14-tetradecachloro-1-(4,4-dimethylpentoxy)-15-methylhexadecane
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)OCCCC(C)(C)C
InChIInChI=1S/C24H36Cl14O/c1-9(2)10(25)11(26)12(27)13(28)14(29)15(30)16(31)17(32)18(33)19(34)20(35)21(36)22(37)23(38)39-8-6-7-24(3,4)5/h9-23H,6-8H2,1-5H3
InChIKeyXCLTUIQSZFCCQP-UHFFFAOYSA-N
MW836.89 g/mol
LogP11.95
Rot. Bonds18

About 1,2,3,4,5,6,7,8,9,10,11,12,13,14-tetradecachloro-1-(4,4-dimethylpentoxy)-15-methylhexadecane

1,2,3,4,5,6,7,8,9,10,11,12,13,14-tetradecachloro-1-(4,4-dimethylpentoxy)-15-methylhexadecane (PubChem CID 126578434) has the molecular formula C24H36Cl14O and a molecular weight of 836.89 g/mol. Its IUPAC name is 1,2,3,4,5,6,7,8,9,10,11,12,13,14-tetradecachloro-1-(4,4-dimethylpentoxy)-15-methylhexadecane.

Molecular Properties

Compound Name1,2,3,4,5,6,7,8,9,10,11,12,13,14-tetradecachloro-1-(4,4-dimethylpentoxy)-15-methylhexadecane
PubChem CID126578434
Molecular FormulaC24H36Cl14O
Molecular Weight836.89 g/mol
Exact Mass829.84
IUPAC Name1,2,3,4,5,6,7,8,9,10,11,12,13,14-tetradecachloro-1-(4,4-dimethylpentoxy)-15-methylhexadecane
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)OCCCC(C)(C)C
InChIInChI=1S/C24H36Cl14O/c1-9(2)10(25)11(26)12(27)13(28)14(29)15(30)16(31)17(32)18(33)19(34)20(35)21(36)22(37)23(38)39-8-6-7-24(3,4)5/h9-23H,6-8H2,1-5H3
InChIKeyXCLTUIQSZFCCQP-UHFFFAOYSA-N
XLogP11.95
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds18
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500836.89
LogP ≤ 511.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

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
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
1-(4,4-dimethylpentoxy)ethanamine
CID 134445550
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
4,4-dimethyl-1-[2-(2-propan-2-yloxyethoxy)ethoxy]pentane
CID 176777068
1-(1-chloro-2-methylpropoxy)pentane
CID 23124473
3-chloro-2,2,7,7-tetramethyloctane
CID 63460555
7-chloro-2,2-dimethyloctane
CID 64515628
N-(4,4-dimethylpentoxy)-N-methylpropan-2-amine
CID 176846738
1-[5-(4,4-dimethylpentoxy)pentoxy]-4,4-dimethylpentane
CID 158699807
5-chloro-2,2,3,9,9-pentamethyldecane
CID 89222081
4,4-dimethyl-1-propan-2-ylsulfanylpentane
CID 59397742

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5,6,7,8,9,10,11,12,13,14-tetradecachloro-1-(4,4-dimethylpentoxy)-15-methylhexadecane?
The IUPAC name of 1,2,3,4,5,6,7,8,9,10,11,12,13,14-tetradecachloro-1-(4,4-dimethylpentoxy)-15-methylhexadecane (CID 126578434) is 1,2,3,4,5,6,7,8,9,10,11,12,13,14-tetradecachloro-1-(4,4-dimethylpentoxy)-15-methylhexadecane.
What is the SMILES notation for 1,2,3,4,5,6,7,8,9,10,11,12,13,14-tetradecachloro-1-(4,4-dimethylpentoxy)-15-methylhexadecane?
The canonical SMILES for 1,2,3,4,5,6,7,8,9,10,11,12,13,14-tetradecachloro-1-(4,4-dimethylpentoxy)-15-methylhexadecane 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)OCCCC(C)(C)C.
What is the InChIKey of 1,2,3,4,5,6,7,8,9,10,11,12,13,14-tetradecachloro-1-(4,4-dimethylpentoxy)-15-methylhexadecane?
The InChIKey is XCLTUIQSZFCCQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36Cl14O/c1-9(2)10(25)11(26)12(27)13(28)14(29)15(30)16(31)17(32)18(33)19(34)20(35)21(36)22(37)23(38)39-8-6-7-24(3,4)5/h9-23H,6-8H2,1-5H3.
What are the key properties of 1,2,3,4,5,6,7,8,9,10,11,12,13,14-tetradecachloro-1-(4,4-dimethylpentoxy)-15-methylhexadecane?
1,2,3,4,5,6,7,8,9,10,11,12,13,14-tetradecachloro-1-(4,4-dimethylpentoxy)-15-methylhexadecane has a molecular weight of 836.89 g/mol, XLogP of 11.95, 18 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-tetradecachloro-1-(4,4-dimethylpentoxy)-15-methylhexadecane is sourced from PubChem (CID 126578434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).