CID 68853491

C22H26BO6 — CID 68853491

IUPAC—
SMILESCCCCOC(=O)c1ccc(O[B]Oc2ccc(C(=O)OCCCC)cc2)cc1
InChIInChI=1S/C22H26BO6/c1-3-5-15-26-21(24)17-7-11-19(12-8-17)28-23-29-20-13-9-18(10-14-20)22(25)27-16-6-4-2/h7-14H,3-6,15-16H2,1-2H3
InChIKeyJQYXCLVWDGRTRB-UHFFFAOYSA-N
MW397.26 g/mol
LogP4.59
Rot. Bonds12

About CID 68853491

CID 68853491 (PubChem CID 68853491) has the molecular formula C22H26BO6 and a molecular weight of 397.26 g/mol.

Molecular Properties

Compound NameCID 68853491
PubChem CID68853491
Molecular FormulaC22H26BO6
Molecular Weight397.26 g/mol
Exact Mass397.18
IUPAC Name—
SMILESCCCCOC(=O)c1ccc(O[B]Oc2ccc(C(=O)OCCCC)cc2)cc1
InChIInChI=1S/C22H26BO6/c1-3-5-15-26-21(24)17-7-11-19(12-8-17)28-23-29-20-13-9-18(10-14-20)22(25)27-16-6-4-2/h7-14H,3-6,15-16H2,1-2H3
InChIKeyJQYXCLVWDGRTRB-UHFFFAOYSA-N
XLogP4.59
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.26
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

bis(dibutyl benzene-1,4-dicarboxylate);hydrogen peroxide
CID 175173285
butyl 4-(4-butoxycarbonylphenoxy)benzoate
CID 139890645
butyl 4-hydroxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carboxylate
CID 117065204
ditetradecyl benzene-1,4-dicarboxylate
CID 19868359
4-O-dodecyl 1-O-hexyl benzene-1,4-dicarboxylate
CID 91724658
propyl 4-butoxybenzoate
CID 43389566
azane;butyl 4-aminobenzoate
CID 175088613
(111C)butyl benzoate
CID 11994383
icosyl 4-methoxybenzoate
CID 71438594
butyl 4-(trifluoromethoxy)benzoate
CID 113220950
butyl 4-(hydroxymethyl)benzoate
CID 54464600
butyl benzoate;dihydrochloride
CID 141031125

Frequently Asked Questions

What is the IUPAC name of CID 68853491?
The IUPAC name of CID 68853491 (CID 68853491) is not available.
What is the SMILES notation for CID 68853491?
The canonical SMILES for CID 68853491 is CCCCOC(=O)c1ccc(O[B]Oc2ccc(C(=O)OCCCC)cc2)cc1.
What is the InChIKey of CID 68853491?
The InChIKey is JQYXCLVWDGRTRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26BO6/c1-3-5-15-26-21(24)17-7-11-19(12-8-17)28-23-29-20-13-9-18(10-14-20)22(25)27-16-6-4-2/h7-14H,3-6,15-16H2,1-2H3.
What are the key properties of CID 68853491?
CID 68853491 has a molecular weight of 397.26 g/mol, XLogP of 4.59, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 68853491 is sourced from PubChem (CID 68853491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).