octan-2-yl dioctan-2-yloxy borate

C24H51BO5 — CID 141414381

IUPACoctan-2-yl dioctan-2-yloxy borate
SMILESCCCCCCC(C)OOB(OOC(C)CCCCCC)OC(C)CCCCCC
InChIInChI=1S/C24H51BO5/c1-7-10-13-16-19-22(4)26-25(29-27-23(5)20-17-14-11-8-2)30-28-24(6)21-18-15-12-9-3/h22-24H,7-21H2,1-6H3
InChIKeyMTILQTQUGGHHLL-UHFFFAOYSA-N
MW430.48 g/mol
LogP7.96
Rot. Bonds23

About octan-2-yl dioctan-2-yloxy borate

octan-2-yl dioctan-2-yloxy borate (PubChem CID 141414381) has the molecular formula C24H51BO5 and a molecular weight of 430.48 g/mol. Its IUPAC name is octan-2-yl dioctan-2-yloxy borate.

Molecular Properties

Compound Nameoctan-2-yl dioctan-2-yloxy borate
PubChem CID141414381
Molecular FormulaC24H51BO5
Molecular Weight430.48 g/mol
Exact Mass430.38
IUPAC Nameoctan-2-yl dioctan-2-yloxy borate
SMILESCCCCCCC(C)OOB(OOC(C)CCCCCC)OC(C)CCCCCC
InChIInChI=1S/C24H51BO5/c1-7-10-13-16-19-22(4)26-25(29-27-23(5)20-17-14-11-8-2)30-28-24(6)21-18-15-12-9-3/h22-24H,7-21H2,1-6H3
InChIKeyMTILQTQUGGHHLL-UHFFFAOYSA-N
XLogP7.96
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds23
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.48
LogP ≤ 57.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

bis[(2R)-octan-2-yl] [(2S)-octan-2-yl] borate
CID 99771040
2-(trioxidanyl)undecane
CID 140733486
O-hexadecan-2-ylhydroxylamine
CID 18799052
tetradecan-2-yloxysilane
CID 173015270
2-ethoxytridecane
CID 54143367
di(undecan-2-yloxy)silane
CID 123423274
1-octan-2-yloxydecane
CID 86220707
di(decan-2-yloxy)silane
CID 123195552
1-nonan-2-yloxyoctadecane
CID 88815684
2-decoxyundecane
CID 151498473
1-undecan-2-yloxypentadecane
CID 174433069
hexan-2-yloxyboronic acid
CID 159771152

Frequently Asked Questions

What is the IUPAC name of octan-2-yl dioctan-2-yloxy borate?
The IUPAC name of octan-2-yl dioctan-2-yloxy borate (CID 141414381) is octan-2-yl dioctan-2-yloxy borate.
What is the SMILES notation for octan-2-yl dioctan-2-yloxy borate?
The canonical SMILES for octan-2-yl dioctan-2-yloxy borate is CCCCCCC(C)OOB(OOC(C)CCCCCC)OC(C)CCCCCC.
What is the InChIKey of octan-2-yl dioctan-2-yloxy borate?
The InChIKey is MTILQTQUGGHHLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H51BO5/c1-7-10-13-16-19-22(4)26-25(29-27-23(5)20-17-14-11-8-2)30-28-24(6)21-18-15-12-9-3/h22-24H,7-21H2,1-6H3.
What are the key properties of octan-2-yl dioctan-2-yloxy borate?
octan-2-yl dioctan-2-yloxy borate has a molecular weight of 430.48 g/mol, XLogP of 7.96, 23 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for octan-2-yl dioctan-2-yloxy borate is sourced from PubChem (CID 141414381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).