6-dodecyl-2-hydroxy-4,8-bis(4-methylphenyl)-1,3,6,2-dioxazaborocane

C30H46BNO3 — CID 15607145

IUPAC6-dodecyl-2-hydroxy-4,8-bis(4-methylphenyl)-1,3,6,2-dioxazaborocane
SMILESCCCCCCCCCCCCN1CC(c2ccc(C)cc2)OB(O)OC(c2ccc(C)cc2)C1
InChIInChI=1S/C30H46BNO3/c1-4-5-6-7-8-9-10-11-12-13-22-32-23-29(27-18-14-25(2)15-19-27)34-31(33)35-30(24-32)28-20-16-26(3)17-21-28/h14-21,29-30,33H,4-13,22-24H2,1-3H3
InChIKeyMJSGGFCELDWXIQ-UHFFFAOYSA-N
MW479.51 g/mol
LogP7.33
Rot. Bonds13

About 6-dodecyl-2-hydroxy-4,8-bis(4-methylphenyl)-1,3,6,2-dioxazaborocane

6-dodecyl-2-hydroxy-4,8-bis(4-methylphenyl)-1,3,6,2-dioxazaborocane (PubChem CID 15607145) has the molecular formula C30H46BNO3 and a molecular weight of 479.51 g/mol. Its IUPAC name is 6-dodecyl-2-hydroxy-4,8-bis(4-methylphenyl)-1,3,6,2-dioxazaborocane.

Molecular Properties

Compound Name6-dodecyl-2-hydroxy-4,8-bis(4-methylphenyl)-1,3,6,2-dioxazaborocane
PubChem CID15607145
Molecular FormulaC30H46BNO3
Molecular Weight479.51 g/mol
Exact Mass479.36
IUPAC Name6-dodecyl-2-hydroxy-4,8-bis(4-methylphenyl)-1,3,6,2-dioxazaborocane
SMILESCCCCCCCCCCCCN1CC(c2ccc(C)cc2)OB(O)OC(c2ccc(C)cc2)C1
InChIInChI=1S/C30H46BNO3/c1-4-5-6-7-8-9-10-11-12-13-22-32-23-29(27-18-14-25(2)15-19-27)34-31(33)35-30(24-32)28-20-16-26(3)17-21-28/h14-21,29-30,33H,4-13,22-24H2,1-3H3
InChIKeyMJSGGFCELDWXIQ-UHFFFAOYSA-N
XLogP7.33
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.51
LogP ≤ 57.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

2-hydroxy-6-[8-(3-octylthiiren-2-yl)octyl]-4,8-diphenyl-1,3,6,2-dioxazaborocane
CID 70440178
6-dodecyl-2-hydroxy-5,7-bis(4-methylphenyl)-1,3,6,2-dioxazaborocane
CID 13390906
(3S,4S)-1-hexadecylpyrrolidine-3,4-diol
CID 129411144
6-dodecyl-2-hydroxy-4,8-bis(1-phenoxypropyl)-1,3,6,2-dioxazaborocane
CID 19870994
2-(4-methylphenyl)-6-pentyloxan-4-ol
CID 101106475
(3aS,6aR)-5-octyl-2,2-diphenyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole
CID 10785977
3-tert-butyl-1-heptylazetidine
CID 157310046
2,6-dimethyl-4-tritriacontylmorpholine
CID 150123657
N-(4-methylphenyl)-4-pentylpiperazine-1-carboxamide
CID 17184975
6-(4-methylphenyl)-3-octyloxan-2-one
CID 21247555
3-butyl-6-(4-methylphenyl)-1,3-oxazinan-2-one
CID 101260868
1-octylaziridine
CID 544653

Frequently Asked Questions

What is the IUPAC name of 6-dodecyl-2-hydroxy-4,8-bis(4-methylphenyl)-1,3,6,2-dioxazaborocane?
The IUPAC name of 6-dodecyl-2-hydroxy-4,8-bis(4-methylphenyl)-1,3,6,2-dioxazaborocane (CID 15607145) is 6-dodecyl-2-hydroxy-4,8-bis(4-methylphenyl)-1,3,6,2-dioxazaborocane.
What is the SMILES notation for 6-dodecyl-2-hydroxy-4,8-bis(4-methylphenyl)-1,3,6,2-dioxazaborocane?
The canonical SMILES for 6-dodecyl-2-hydroxy-4,8-bis(4-methylphenyl)-1,3,6,2-dioxazaborocane is CCCCCCCCCCCCN1CC(c2ccc(C)cc2)OB(O)OC(c2ccc(C)cc2)C1.
What is the InChIKey of 6-dodecyl-2-hydroxy-4,8-bis(4-methylphenyl)-1,3,6,2-dioxazaborocane?
The InChIKey is MJSGGFCELDWXIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H46BNO3/c1-4-5-6-7-8-9-10-11-12-13-22-32-23-29(27-18-14-25(2)15-19-27)34-31(33)35-30(24-32)28-20-16-26(3)17-21-28/h14-21,29-30,33H,4-13,22-24H2,1-3H3.
What are the key properties of 6-dodecyl-2-hydroxy-4,8-bis(4-methylphenyl)-1,3,6,2-dioxazaborocane?
6-dodecyl-2-hydroxy-4,8-bis(4-methylphenyl)-1,3,6,2-dioxazaborocane has a molecular weight of 479.51 g/mol, XLogP of 7.33, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-dodecyl-2-hydroxy-4,8-bis(4-methylphenyl)-1,3,6,2-dioxazaborocane is sourced from PubChem (CID 15607145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).