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

C52H82BrIO18 — CID 160505936

IUPAC1-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
SMILESCCCCCBr.CCCCCOCCOc1cc(C(=O)OCC)ccc1OCCOC.CCOC(=O)c1ccc(OCCOC)c(O)c1.CCOC(=O)c1ccc(OCCOC)c(OCCO)c1.OCCI
InChIInChI=1S/C19H30O6.C14H20O6.C12H16O5.C5H11Br.C2H5IO/c1-4-6-7-10-22-12-14-25-18-15-16(19(20)23-5-2)8-9-17(18)24-13-11-21-3;1-3-18-14(16)11-4-5-12(20-9-8-17-2)13(10-11)19-7-6-15;1-3-16-12(14)9-4-5-11(10(13)8-9)17-7-6-15-2;1-2-3-4-5-6;3-1-2-4/h8-9,15H,4-7,10-14H2,1-3H3;4-5,10,15H,3,6-9H2,1-2H3;4-5,8,13H,3,6-7H2,1-2H3;2-5H2,1H3;4H,1-2H2
InChIKeyQSKCILHVQYZIFY-UHFFFAOYSA-N
MW1202.02 g/mol
LogP9.31
Rot. Bonds33

About 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

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 (PubChem CID 160505936) has the molecular formula C52H82BrIO18 and a molecular weight of 1202.02 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-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
PubChem CID160505936
Molecular FormulaC52H82BrIO18
Molecular Weight1202.02 g/mol
Exact Mass1200.37
IUPAC Name1-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
SMILESCCCCCBr.CCCCCOCCOc1cc(C(=O)OCC)ccc1OCCOC.CCOC(=O)c1ccc(OCCOC)c(O)c1.CCOC(=O)c1ccc(OCCOC)c(OCCO)c1.OCCI
InChIInChI=1S/C19H30O6.C14H20O6.C12H16O5.C5H11Br.C2H5IO/c1-4-6-7-10-22-12-14-25-18-15-16(19(20)23-5-2)8-9-17(18)24-13-11-21-3;1-3-18-14(16)11-4-5-12(20-9-8-17-2)13(10-11)19-7-6-15;1-3-16-12(14)9-4-5-11(10(13)8-9)17-7-6-15-2;1-2-3-4-5-6;3-1-2-4/h8-9,15H,4-7,10-14H2,1-3H3;4-5,10,15H,3,6-9H2,1-2H3;4-5,8,13H,3,6-7H2,1-2H3;2-5H2,1H3;4H,1-2H2
InChIKeyQSKCILHVQYZIFY-UHFFFAOYSA-N
XLogP9.31
TPSA222.66 Ų
H-Bond Donors3
H-Bond Acceptors18
Rotatable Bonds33
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001202.02
LogP ≤ 59.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1018

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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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
ethyl 4-(2-methoxyethoxy)-3-propoxybenzoate
CID 121423908
ethyl 3,4-bis(3-hydroxypropoxy)benzoate
CID 66647401
methyl 3-hydroxy-4-(2-methoxyethoxy)benzoate
CID 141235728
ethyl 3-bromo-4-(2-methoxyethoxy)benzoate
CID 11839084
ethyl 4-[2,3-difluoro-4-(4-pentoxybutoxy)phenyl]benzoate
CID 23542849
6-methoxyhexyl 3-methoxy-4-pentoxybenzoate
CID 90138665
6-methoxyhexyl 4-hexoxy-3-methoxybenzoate
CID 121336036
hexyl 3-hydroxy-4-methoxybenzoate
CID 3035997
ethyl 4-(2-octoxyethoxy)benzoate
CID 10064743
6-hydroxyhexyl 3-methoxy-4-pentoxybenzoate
CID 126732916
2-(4-ethoxycarbonyl-2-hydroxyphenoxy)ethyl-trimethylazanium
CID 23160704

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCBr.CCCCCOCCOc1cc(C(=O)OCC)ccc1OCCOC.CCOC(=O)c1ccc(OCCOC)c(O)c1.CCOC(=O)c1ccc(OCCOC)c(OCCO)c1.OCCI.
What is the InChIKey of 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?
The InChIKey is QSKCILHVQYZIFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O6.C14H20O6.C12H16O5.C5H11Br.C2H5IO/c1-4-6-7-10-22-12-14-25-18-15-16(19(20)23-5-2)8-9-17(18)24-13-11-21-3;1-3-18-14(16)11-4-5-12(20-9-8-17-2)13(10-11)19-7-6-15;1-3-16-12(14)9-4-5-11(10(13)8-9)17-7-6-15-2;1-2-3-4-5-6;3-1-2-4/h8-9,15H,4-7,10-14H2,1-3H3;4-5,10,15H,3,6-9H2,1-2H3;4-5,8,13H,3,6-7H2,1-2H3;2-5H2,1H3;4H,1-2H2.
What are the key properties of 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?
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 has a molecular weight of 1202.02 g/mol, XLogP of 9.31, 33 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 160505936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).