6-(4-ethoxycarbonylphenoxy)hexylboronic acid

C15H23BO5 — CID 71507401

IUPAC6-(4-ethoxycarbonylphenoxy)hexylboronic acid
SMILESCCOC(=O)c1ccc(OCCCCCCB(O)O)cc1
InChIInChI=1S/C15H23BO5/c1-2-20-15(17)13-7-9-14(10-8-13)21-12-6-4-3-5-11-16(18)19/h7-10,18-19H,2-6,11-12H2,1H3
InChIKeyZHFUMUOEEHVLLF-UHFFFAOYSA-N
MW294.16 g/mol
LogP2.28
Rot. Bonds10

About 6-(4-ethoxycarbonylphenoxy)hexylboronic acid

6-(4-ethoxycarbonylphenoxy)hexylboronic acid (PubChem CID 71507401) has the molecular formula C15H23BO5 and a molecular weight of 294.16 g/mol. Its IUPAC name is 6-(4-ethoxycarbonylphenoxy)hexylboronic acid.

Molecular Properties

Compound Name6-(4-ethoxycarbonylphenoxy)hexylboronic acid
PubChem CID71507401
Molecular FormulaC15H23BO5
Molecular Weight294.16 g/mol
Exact Mass294.16
IUPAC Name6-(4-ethoxycarbonylphenoxy)hexylboronic acid
SMILESCCOC(=O)c1ccc(OCCCCCCB(O)O)cc1
InChIInChI=1S/C15H23BO5/c1-2-20-15(17)13-7-9-14(10-8-13)21-12-6-4-3-5-11-16(18)19/h7-10,18-19H,2-6,11-12H2,1H3
InChIKeyZHFUMUOEEHVLLF-UHFFFAOYSA-N
XLogP2.28
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.16
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-octoxybenzoate
CID 18955745
ethyl 4-decoxybenzoate
CID 3706251
ethyl 4-[11-(4-chlorophenoxy)undecoxy]benzoate
CID 21319306
ethyl 4-(4-pentoxyphenyl)benzoate
CID 70928367
ethyl 4-(3-fluoropropoxy)benzoate
CID 81106633
ethyl 4-(4-butoxybenzoyl)benzoate
CID 70804443
ethyl 4-(2-octoxyethoxy)benzoate
CID 10064743
ethyl 4-[4-(4-ethenylphenoxy)butoxy]benzoate
CID 102095927
ethyl 4-[3-(2-methoxyethoxy)propoxy]benzoate
CID 103408920
2-hydroxyethyl 4-(6-hydroxyhexoxy)benzoate
CID 126733121
2-methoxyethyl 4-decoxybenzoate
CID 54021370
propyl 4-butoxybenzoate
CID 43389566

Frequently Asked Questions

What is the IUPAC name of 6-(4-ethoxycarbonylphenoxy)hexylboronic acid?
The IUPAC name of 6-(4-ethoxycarbonylphenoxy)hexylboronic acid (CID 71507401) is 6-(4-ethoxycarbonylphenoxy)hexylboronic acid.
What is the SMILES notation for 6-(4-ethoxycarbonylphenoxy)hexylboronic acid?
The canonical SMILES for 6-(4-ethoxycarbonylphenoxy)hexylboronic acid is CCOC(=O)c1ccc(OCCCCCCB(O)O)cc1.
What is the InChIKey of 6-(4-ethoxycarbonylphenoxy)hexylboronic acid?
The InChIKey is ZHFUMUOEEHVLLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BO5/c1-2-20-15(17)13-7-9-14(10-8-13)21-12-6-4-3-5-11-16(18)19/h7-10,18-19H,2-6,11-12H2,1H3.
What are the key properties of 6-(4-ethoxycarbonylphenoxy)hexylboronic acid?
6-(4-ethoxycarbonylphenoxy)hexylboronic acid has a molecular weight of 294.16 g/mol, XLogP of 2.28, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-ethoxycarbonylphenoxy)hexylboronic acid is sourced from PubChem (CID 71507401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).