1-bromopentane;bis(ethyl 3,4-dihydroxybenzoate);ethyl 3-hydroxy-4-pentoxybenzoate;ethyl 3-hydroxy-4-propoxybenzoate;ethyl 3-(2-methoxyethoxy)-4-pentoxybenzoate;ethyl 3-(2-methoxyethoxy)-4-propoxybenzoate;methane;propane

C92H155BrO26 — CID 160769209

IUPAC1-bromopentane;bis(ethyl 3,4-dihydroxybenzoate);ethyl 3-hydroxy-4-pentoxybenzoate;ethyl 3-hydroxy-4-propoxybenzoate;ethyl 3-(2-methoxyethoxy)-4-pentoxybenzoate;ethyl 3-(2-methoxyethoxy)-4-propoxybenzoate;methane;propane
SMILESC.C.C.C.C.C.C.C.CCC.CCCCCBr.CCCCCOc1ccc(C(=O)OCC)cc1O.CCCCCOc1ccc(C(=O)OCC)cc1OCCOC.CCCOc1ccc(C(=O)OCC)cc1O.CCCOc1ccc(C(=O)OCC)cc1OCCOC.CCOC(=O)c1ccc(O)c(O)c1.CCOC(=O)c1ccc(O)c(O)c1
InChIInChI=1S/C17H26O5.C15H22O5.C14H20O4.C12H16O4.2C9H10O4.C5H11Br.C3H8.8CH4/c1-4-6-7-10-21-15-9-8-14(17(18)20-5-2)13-16(15)22-12-11-19-3;1-4-8-19-13-7-6-12(15(16)18-5-2)11-14(13)20-10-9-17-3;1-3-5-6-9-18-13-8-7-11(10-12(13)15)14(16)17-4-2;1-3-7-16-11-6-5-9(8-10(11)13)12(14)15-4-2;2*1-2-13-9(12)6-3-4-7(10)8(11)5-6;1-2-3-4-5-6;1-3-2;;;;;;;;/h8-9,13H,4-7,10-12H2,1-3H3;6-7,11H,4-5,8-10H2,1-3H3;7-8,10,15H,3-6,9H2,1-2H3;5-6,8,13H,3-4,7H2,1-2H3;2*3-5,10-11H,2H2,1H3;2-5H2,1H3;3H2,1-2H3;8*1H4
InChIKeyRZBXGJOGRFDNSK-UHFFFAOYSA-N
MW1757.13 g/mol
LogP23.26
Rot. Bonds39

About 1-bromopentane;bis(ethyl 3,4-dihydroxybenzoate);ethyl 3-hydroxy-4-pentoxybenzoate;ethyl 3-hydroxy-4-propoxybenzoate;ethyl 3-(2-methoxyethoxy)-4-pentoxybenzoate;ethyl 3-(2-methoxyethoxy)-4-propoxybenzoate;methane;propane

1-bromopentane;bis(ethyl 3,4-dihydroxybenzoate);ethyl 3-hydroxy-4-pentoxybenzoate;ethyl 3-hydroxy-4-propoxybenzoate;ethyl 3-(2-methoxyethoxy)-4-pentoxybenzoate;ethyl 3-(2-methoxyethoxy)-4-propoxybenzoate;methane;propane (PubChem CID 160769209) has the molecular formula C92H155BrO26 and a molecular weight of 1757.13 g/mol. Its IUPAC name is 1-bromopentane;bis(ethyl 3,4-dihydroxybenzoate);ethyl 3-hydroxy-4-pentoxybenzoate;ethyl 3-hydroxy-4-propoxybenzoate;ethyl 3-(2-methoxyethoxy)-4-pentoxybenzoate;ethyl 3-(2-methoxyethoxy)-4-propoxybenzoate;methane;propane.

Molecular Properties

Compound Name1-bromopentane;bis(ethyl 3,4-dihydroxybenzoate);ethyl 3-hydroxy-4-pentoxybenzoate;ethyl 3-hydroxy-4-propoxybenzoate;ethyl 3-(2-methoxyethoxy)-4-pentoxybenzoate;ethyl 3-(2-methoxyethoxy)-4-propoxybenzoate;methane;propane
PubChem CID160769209
Molecular FormulaC92H155BrO26
Molecular Weight1757.13 g/mol
Exact Mass1755.00
IUPAC Name1-bromopentane;bis(ethyl 3,4-dihydroxybenzoate);ethyl 3-hydroxy-4-pentoxybenzoate;ethyl 3-hydroxy-4-propoxybenzoate;ethyl 3-(2-methoxyethoxy)-4-pentoxybenzoate;ethyl 3-(2-methoxyethoxy)-4-propoxybenzoate;methane;propane
SMILESC.C.C.C.C.C.C.C.CCC.CCCCCBr.CCCCCOc1ccc(C(=O)OCC)cc1O.CCCCCOc1ccc(C(=O)OCC)cc1OCCOC.CCCOc1ccc(C(=O)OCC)cc1O.CCCOc1ccc(C(=O)OCC)cc1OCCOC.CCOC(=O)c1ccc(O)c(O)c1.CCOC(=O)c1ccc(O)c(O)c1
InChIInChI=1S/C17H26O5.C15H22O5.C14H20O4.C12H16O4.2C9H10O4.C5H11Br.C3H8.8CH4/c1-4-6-7-10-21-15-9-8-14(17(18)20-5-2)13-16(15)22-12-11-19-3;1-4-8-19-13-7-6-12(15(16)18-5-2)11-14(13)20-10-9-17-3;1-3-5-6-9-18-13-8-7-11(10-12(13)15)14(16)17-4-2;1-3-7-16-11-6-5-9(8-10(11)13)12(14)15-4-2;2*1-2-13-9(12)6-3-4-7(10)8(11)5-6;1-2-3-4-5-6;1-3-2;;;;;;;;/h8-9,13H,4-7,10-12H2,1-3H3;6-7,11H,4-5,8-10H2,1-3H3;7-8,10,15H,3-6,9H2,1-2H3;5-6,8,13H,3-4,7H2,1-2H3;2*3-5,10-11H,2H2,1H3;2-5H2,1H3;3H2,1-2H3;8*1H4
InChIKeyRZBXGJOGRFDNSK-UHFFFAOYSA-N
XLogP23.26
TPSA353.02 Ų
H-Bond Donors6
H-Bond Acceptors26
Rotatable Bonds39
Heavy Atoms119
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001757.13
LogP ≤ 523.26
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze 1-bromopentane;bis(ethyl 3,4-dihydroxybenzoate);ethyl 3-hydroxy-4-pentoxybenzoate;ethyl 3-hydroxy-4-propoxybenzoate;ethyl 3-(2-methoxyethoxy)-4-pentoxybenzoate;ethyl 3-(2-methoxyethoxy)-4-propoxybenzoate;methane;propane with MolForge

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Related Compounds

1-bromopentane;ethyl 3-(2-hydroxyethoxy)-4-(2-methoxyethoxy)benzoate;ethyl 3-hydroxy-4-(2-methoxyethoxy)benzoate;ethyl 4-(2-methoxyethoxy)-3-(2-pentoxyethoxy)benzoate;2-iodoethanol
CID 160505936
ethyl 4-(2-methoxyethoxy)-3-propoxybenzoate
CID 121423908
bis(ethyl 3,4-dihydroxybenzoate);bis(ethyl 3-ethoxy-4-(2-methoxyethoxy)benzoate);bis(ethyl 3-hydroxy-4-(2-methoxyethoxy)benzoate);ethyl trifluoromethanesulfonate;methane;propane
CID 158342320
decyl 3,4-dihydroxybenzoate
CID 10063047
2-(4-ethoxycarbonyl-2-hydroxyphenoxy)ethyl-trimethylazanium
CID 23160704
propyl 3-methoxy-4-pentoxybenzoate
CID 82186336
ethyl 3-bromo-4-(2-methoxyethoxy)benzoate
CID 11839084
methyl 3-hydroxy-4-(2-methoxyethoxy)benzoate
CID 141235728
6-methoxyhexyl 4-hexoxy-3-methoxybenzoate
CID 121336036
6-methoxyhexyl 3-methoxy-4-pentoxybenzoate
CID 90138665
hexyl 3-hydroxy-4-methoxybenzoate
CID 3035997
ethyl 3,4-dihydroxybenzoate;ethyl 3-hydroxy-4-phenylmethoxybenzoate;methane
CID 158916697

Frequently Asked Questions

What is the IUPAC name of 1-bromopentane;bis(ethyl 3,4-dihydroxybenzoate);ethyl 3-hydroxy-4-pentoxybenzoate;ethyl 3-hydroxy-4-propoxybenzoate;ethyl 3-(2-methoxyethoxy)-4-pentoxybenzoate;ethyl 3-(2-methoxyethoxy)-4-propoxybenzoate;methane;propane?
The IUPAC name of 1-bromopentane;bis(ethyl 3,4-dihydroxybenzoate);ethyl 3-hydroxy-4-pentoxybenzoate;ethyl 3-hydroxy-4-propoxybenzoate;ethyl 3-(2-methoxyethoxy)-4-pentoxybenzoate;ethyl 3-(2-methoxyethoxy)-4-propoxybenzoate;methane;propane (CID 160769209) is 1-bromopentane;bis(ethyl 3,4-dihydroxybenzoate);ethyl 3-hydroxy-4-pentoxybenzoate;ethyl 3-hydroxy-4-propoxybenzoate;ethyl 3-(2-methoxyethoxy)-4-pentoxybenzoate;ethyl 3-(2-methoxyethoxy)-4-propoxybenzoate;methane;propane.
What is the SMILES notation for 1-bromopentane;bis(ethyl 3,4-dihydroxybenzoate);ethyl 3-hydroxy-4-pentoxybenzoate;ethyl 3-hydroxy-4-propoxybenzoate;ethyl 3-(2-methoxyethoxy)-4-pentoxybenzoate;ethyl 3-(2-methoxyethoxy)-4-propoxybenzoate;methane;propane?
The canonical SMILES for 1-bromopentane;bis(ethyl 3,4-dihydroxybenzoate);ethyl 3-hydroxy-4-pentoxybenzoate;ethyl 3-hydroxy-4-propoxybenzoate;ethyl 3-(2-methoxyethoxy)-4-pentoxybenzoate;ethyl 3-(2-methoxyethoxy)-4-propoxybenzoate;methane;propane is C.C.C.C.C.C.C.C.CCC.CCCCCBr.CCCCCOc1ccc(C(=O)OCC)cc1O.CCCCCOc1ccc(C(=O)OCC)cc1OCCOC.CCCOc1ccc(C(=O)OCC)cc1O.CCCOc1ccc(C(=O)OCC)cc1OCCOC.CCOC(=O)c1ccc(O)c(O)c1.CCOC(=O)c1ccc(O)c(O)c1.
What is the InChIKey of 1-bromopentane;bis(ethyl 3,4-dihydroxybenzoate);ethyl 3-hydroxy-4-pentoxybenzoate;ethyl 3-hydroxy-4-propoxybenzoate;ethyl 3-(2-methoxyethoxy)-4-pentoxybenzoate;ethyl 3-(2-methoxyethoxy)-4-propoxybenzoate;methane;propane?
The InChIKey is RZBXGJOGRFDNSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O5.C15H22O5.C14H20O4.C12H16O4.2C9H10O4.C5H11Br.C3H8.8CH4/c1-4-6-7-10-21-15-9-8-14(17(18)20-5-2)13-16(15)22-12-11-19-3;1-4-8-19-13-7-6-12(15(16)18-5-2)11-14(13)20-10-9-17-3;1-3-5-6-9-18-13-8-7-11(10-12(13)15)14(16)17-4-2;1-3-7-16-11-6-5-9(8-10(11)13)12(14)15-4-2;2*1-2-13-9(12)6-3-4-7(10)8(11)5-6;1-2-3-4-5-6;1-3-2;;;;;;;;/h8-9,13H,4-7,10-12H2,1-3H3;6-7,11H,4-5,8-10H2,1-3H3;7-8,10,15H,3-6,9H2,1-2H3;5-6,8,13H,3-4,7H2,1-2H3;2*3-5,10-11H,2H2,1H3;2-5H2,1H3;3H2,1-2H3;8*1H4.
What are the key properties of 1-bromopentane;bis(ethyl 3,4-dihydroxybenzoate);ethyl 3-hydroxy-4-pentoxybenzoate;ethyl 3-hydroxy-4-propoxybenzoate;ethyl 3-(2-methoxyethoxy)-4-pentoxybenzoate;ethyl 3-(2-methoxyethoxy)-4-propoxybenzoate;methane;propane?
1-bromopentane;bis(ethyl 3,4-dihydroxybenzoate);ethyl 3-hydroxy-4-pentoxybenzoate;ethyl 3-hydroxy-4-propoxybenzoate;ethyl 3-(2-methoxyethoxy)-4-pentoxybenzoate;ethyl 3-(2-methoxyethoxy)-4-propoxybenzoate;methane;propane has a molecular weight of 1757.13 g/mol, XLogP of 23.26, 39 rotatable bonds, 6 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromopentane;bis(ethyl 3,4-dihydroxybenzoate);ethyl 3-hydroxy-4-pentoxybenzoate;ethyl 3-hydroxy-4-propoxybenzoate;ethyl 3-(2-methoxyethoxy)-4-pentoxybenzoate;ethyl 3-(2-methoxyethoxy)-4-propoxybenzoate;methane;propane is sourced from PubChem (CID 160769209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).