1-(4-bromobutoxy)pentane;1-chloro-4-(4-chlorobutoxy)butane;ethyl 2,2-dimethyl-6-pentoxyhexanoate;ethyl 6-(6-ethoxy-5,5-dimethyl-6-oxohexoxy)-2,2-dimethylhexanoate;ethyl 2-methylpropanoate

C58H115BrCl2O12 — CID 158891843

IUPAC1-(4-bromobutoxy)pentane;1-chloro-4-(4-chlorobutoxy)butane;ethyl 2,2-dimethyl-6-pentoxyhexanoate;ethyl 6-(6-ethoxy-5,5-dimethyl-6-oxohexoxy)-2,2-dimethylhexanoate;ethyl 2-methylpropanoate
SMILESCCCCCOCCCCBr.CCCCCOCCCCC(C)(C)C(=O)OCC.CCOC(=O)C(C)(C)CCCCOCCCCC(C)(C)C(=O)OCC.CCOC(=O)C(C)C.ClCCCCOCCCCCl
InChIInChI=1S/C20H38O5.C15H30O3.C9H19BrO.C8H16Cl2O.C6H12O2/c1-7-24-17(21)19(3,4)13-9-11-15-23-16-12-10-14-20(5,6)18(22)25-8-2;1-5-7-9-12-17-13-10-8-11-15(3,4)14(16)18-6-2;1-2-3-5-8-11-9-6-4-7-10;9-5-1-3-7-11-8-4-2-6-10;1-4-8-6(7)5(2)3/h7-16H2,1-6H3;5-13H2,1-4H3;2-9H2,1H3;1-8H2;5H,4H2,1-3H3
InChIKeyJEIJJGZOVSBIKP-UHFFFAOYSA-N
MW1155.36 g/mol
LogP16.09
Rot. Bonds43

About 1-(4-bromobutoxy)pentane;1-chloro-4-(4-chlorobutoxy)butane;ethyl 2,2-dimethyl-6-pentoxyhexanoate;ethyl 6-(6-ethoxy-5,5-dimethyl-6-oxohexoxy)-2,2-dimethylhexanoate;ethyl 2-methylpropanoate

1-(4-bromobutoxy)pentane;1-chloro-4-(4-chlorobutoxy)butane;ethyl 2,2-dimethyl-6-pentoxyhexanoate;ethyl 6-(6-ethoxy-5,5-dimethyl-6-oxohexoxy)-2,2-dimethylhexanoate;ethyl 2-methylpropanoate (PubChem CID 158891843) has the molecular formula C58H115BrCl2O12 and a molecular weight of 1155.36 g/mol. Its IUPAC name is 1-(4-bromobutoxy)pentane;1-chloro-4-(4-chlorobutoxy)butane;ethyl 2,2-dimethyl-6-pentoxyhexanoate;ethyl 6-(6-ethoxy-5,5-dimethyl-6-oxohexoxy)-2,2-dimethylhexanoate;ethyl 2-methylpropanoate.

Molecular Properties

Compound Name1-(4-bromobutoxy)pentane;1-chloro-4-(4-chlorobutoxy)butane;ethyl 2,2-dimethyl-6-pentoxyhexanoate;ethyl 6-(6-ethoxy-5,5-dimethyl-6-oxohexoxy)-2,2-dimethylhexanoate;ethyl 2-methylpropanoate
PubChem CID158891843
Molecular FormulaC58H115BrCl2O12
Molecular Weight1155.36 g/mol
Exact Mass1152.69
IUPAC Name1-(4-bromobutoxy)pentane;1-chloro-4-(4-chlorobutoxy)butane;ethyl 2,2-dimethyl-6-pentoxyhexanoate;ethyl 6-(6-ethoxy-5,5-dimethyl-6-oxohexoxy)-2,2-dimethylhexanoate;ethyl 2-methylpropanoate
SMILESCCCCCOCCCCBr.CCCCCOCCCCC(C)(C)C(=O)OCC.CCOC(=O)C(C)(C)CCCCOCCCCC(C)(C)C(=O)OCC.CCOC(=O)C(C)C.ClCCCCOCCCCCl
InChIInChI=1S/C20H38O5.C15H30O3.C9H19BrO.C8H16Cl2O.C6H12O2/c1-7-24-17(21)19(3,4)13-9-11-15-23-16-12-10-14-20(5,6)18(22)25-8-2;1-5-7-9-12-17-13-10-8-11-15(3,4)14(16)18-6-2;1-2-3-5-8-11-9-6-4-7-10;9-5-1-3-7-11-8-4-2-6-10;1-4-8-6(7)5(2)3/h7-16H2,1-6H3;5-13H2,1-4H3;2-9H2,1H3;1-8H2;5H,4H2,1-3H3
InChIKeyJEIJJGZOVSBIKP-UHFFFAOYSA-N
XLogP16.09
TPSA142.12 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds43
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001155.36
LogP ≤ 516.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 1-(4-bromobutoxy)pentane;1-chloro-4-(4-chlorobutoxy)butane;ethyl 2,2-dimethyl-6-pentoxyhexanoate;ethyl 6-(6-ethoxy-5,5-dimethyl-6-oxohexoxy)-2,2-dimethylhexanoate;ethyl 2-methylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 6-[2-(6-bromo-2,2-dimethylhexanoyl)oxyethoxy]-2,2-dimethylhexanoate
CID 145082384
ethane;undecyl 6-bromo-2,2-dimethylhexanoate
CID 170975848
ethyl 6-(2,2-dimethylhexanoyloxy)-2,2-dimethylhexanoate
CID 175057143
ethyl (E)-13-bromo-2,2-dimethyltridec-8-enoate
CID 137370383
ethyl 6-[2-(bromomethyl)phenoxy]-2,2-dimethylhexanoate
CID 121269614
2-methylpropyl 2,2-dimethylheptanoate
CID 58096950
propyl 2,2-dimethylhexadecanoate
CID 57107993
2-hexoxyethyl 2-methylpropanoate
CID 88618751
didecyl 2,2,14,14-tetramethyl-8-oxopentadecanedioate
CID 169321325
2-(5-chloro-2,2-dimethylpentanoyl)oxyethyl 5-chloro-2,2-dimethylpentanoate
CID 19745520
dipentyl 2,2-dimethylhexadecanedioate
CID 89463288
pentyl 11-amino-2,2,12-trimethyltridecanoate
CID 20518074

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromobutoxy)pentane;1-chloro-4-(4-chlorobutoxy)butane;ethyl 2,2-dimethyl-6-pentoxyhexanoate;ethyl 6-(6-ethoxy-5,5-dimethyl-6-oxohexoxy)-2,2-dimethylhexanoate;ethyl 2-methylpropanoate?
The IUPAC name of 1-(4-bromobutoxy)pentane;1-chloro-4-(4-chlorobutoxy)butane;ethyl 2,2-dimethyl-6-pentoxyhexanoate;ethyl 6-(6-ethoxy-5,5-dimethyl-6-oxohexoxy)-2,2-dimethylhexanoate;ethyl 2-methylpropanoate (CID 158891843) is 1-(4-bromobutoxy)pentane;1-chloro-4-(4-chlorobutoxy)butane;ethyl 2,2-dimethyl-6-pentoxyhexanoate;ethyl 6-(6-ethoxy-5,5-dimethyl-6-oxohexoxy)-2,2-dimethylhexanoate;ethyl 2-methylpropanoate.
What is the SMILES notation for 1-(4-bromobutoxy)pentane;1-chloro-4-(4-chlorobutoxy)butane;ethyl 2,2-dimethyl-6-pentoxyhexanoate;ethyl 6-(6-ethoxy-5,5-dimethyl-6-oxohexoxy)-2,2-dimethylhexanoate;ethyl 2-methylpropanoate?
The canonical SMILES for 1-(4-bromobutoxy)pentane;1-chloro-4-(4-chlorobutoxy)butane;ethyl 2,2-dimethyl-6-pentoxyhexanoate;ethyl 6-(6-ethoxy-5,5-dimethyl-6-oxohexoxy)-2,2-dimethylhexanoate;ethyl 2-methylpropanoate is CCCCCOCCCCBr.CCCCCOCCCCC(C)(C)C(=O)OCC.CCOC(=O)C(C)(C)CCCCOCCCCC(C)(C)C(=O)OCC.CCOC(=O)C(C)C.ClCCCCOCCCCCl.
What is the InChIKey of 1-(4-bromobutoxy)pentane;1-chloro-4-(4-chlorobutoxy)butane;ethyl 2,2-dimethyl-6-pentoxyhexanoate;ethyl 6-(6-ethoxy-5,5-dimethyl-6-oxohexoxy)-2,2-dimethylhexanoate;ethyl 2-methylpropanoate?
The InChIKey is JEIJJGZOVSBIKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38O5.C15H30O3.C9H19BrO.C8H16Cl2O.C6H12O2/c1-7-24-17(21)19(3,4)13-9-11-15-23-16-12-10-14-20(5,6)18(22)25-8-2;1-5-7-9-12-17-13-10-8-11-15(3,4)14(16)18-6-2;1-2-3-5-8-11-9-6-4-7-10;9-5-1-3-7-11-8-4-2-6-10;1-4-8-6(7)5(2)3/h7-16H2,1-6H3;5-13H2,1-4H3;2-9H2,1H3;1-8H2;5H,4H2,1-3H3.
What are the key properties of 1-(4-bromobutoxy)pentane;1-chloro-4-(4-chlorobutoxy)butane;ethyl 2,2-dimethyl-6-pentoxyhexanoate;ethyl 6-(6-ethoxy-5,5-dimethyl-6-oxohexoxy)-2,2-dimethylhexanoate;ethyl 2-methylpropanoate?
1-(4-bromobutoxy)pentane;1-chloro-4-(4-chlorobutoxy)butane;ethyl 2,2-dimethyl-6-pentoxyhexanoate;ethyl 6-(6-ethoxy-5,5-dimethyl-6-oxohexoxy)-2,2-dimethylhexanoate;ethyl 2-methylpropanoate has a molecular weight of 1155.36 g/mol, XLogP of 16.09, 43 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromobutoxy)pentane;1-chloro-4-(4-chlorobutoxy)butane;ethyl 2,2-dimethyl-6-pentoxyhexanoate;ethyl 6-(6-ethoxy-5,5-dimethyl-6-oxohexoxy)-2,2-dimethylhexanoate;ethyl 2-methylpropanoate is sourced from PubChem (CID 158891843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).