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

C34H54BNO5 — CID 19870994

IUPAC6-dodecyl-2-hydroxy-4,8-bis(1-phenoxypropyl)-1,3,6,2-dioxazaborocane
SMILESCCCCCCCCCCCCN1CC(C(CC)Oc2ccccc2)OB(O)OC(C(CC)Oc2ccccc2)C1
InChIInChI=1S/C34H54BNO5/c1-4-7-8-9-10-11-12-13-14-21-26-36-27-33(31(5-2)38-29-22-17-15-18-23-29)40-35(37)41-34(28-36)32(6-3)39-30-24-19-16-20-25-30/h15-20,22-25,31-34,37H,4-14,21,26-28H2,1-3H3
InChIKeyHQJJBMDPTPZVDR-UHFFFAOYSA-N
MW567.62 g/mol
LogP7.69
Rot. Bonds19

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

6-dodecyl-2-hydroxy-4,8-bis(1-phenoxypropyl)-1,3,6,2-dioxazaborocane (PubChem CID 19870994) has the molecular formula C34H54BNO5 and a molecular weight of 567.62 g/mol. Its IUPAC name is 6-dodecyl-2-hydroxy-4,8-bis(1-phenoxypropyl)-1,3,6,2-dioxazaborocane.

Molecular Properties

Compound Name6-dodecyl-2-hydroxy-4,8-bis(1-phenoxypropyl)-1,3,6,2-dioxazaborocane
PubChem CID19870994
Molecular FormulaC34H54BNO5
Molecular Weight567.62 g/mol
Exact Mass567.41
IUPAC Name6-dodecyl-2-hydroxy-4,8-bis(1-phenoxypropyl)-1,3,6,2-dioxazaborocane
SMILESCCCCCCCCCCCCN1CC(C(CC)Oc2ccccc2)OB(O)OC(C(CC)Oc2ccccc2)C1
InChIInChI=1S/C34H54BNO5/c1-4-7-8-9-10-11-12-13-14-21-26-36-27-33(31(5-2)38-29-22-17-15-18-23-29)40-35(37)41-34(28-36)32(6-3)39-30-24-19-16-20-25-30/h15-20,22-25,31-34,37H,4-14,21,26-28H2,1-3H3
InChIKeyHQJJBMDPTPZVDR-UHFFFAOYSA-N
XLogP7.69
TPSA60.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.62
LogP ≤ 57.69
H-Bond Donors ≤ 51
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

2-hydroxy-6-[8-(3-octylthiiren-2-yl)octyl]-4,8-diphenyl-1,3,6,2-dioxazaborocane
CID 70440178
6-dodecyl-2-hydroxy-4,8-bis(4-methylphenyl)-1,3,6,2-dioxazaborocane
CID 15607145
decan-2-yloxybenzene
CID 12838331
1-phenoxyhexadecan-1-ol
CID 140512988
1-cyclopenta-2,4-dien-1-ylpentoxybenzene
CID 11986274
tetracosan-8-yloxybenzene
CID 154135377
(3R,4R)-1-dodecyl-3,4-bis(phenylsulfanyl)pyrrolidine
CID 11282480
(3aS,6aR)-5-octyl-2,2-diphenyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole
CID 10785977
(3S,4S)-1-hexadecylpyrrolidine-3,4-diol
CID 129411144
2-phenoxynonanenitrile
CID 68573362
ethyl 2-phenoxydecanoate
CID 101000092
2-phenoxyhexadecanethioic S-acid
CID 142789333

Frequently Asked Questions

What is the IUPAC name of 6-dodecyl-2-hydroxy-4,8-bis(1-phenoxypropyl)-1,3,6,2-dioxazaborocane?
The IUPAC name of 6-dodecyl-2-hydroxy-4,8-bis(1-phenoxypropyl)-1,3,6,2-dioxazaborocane (CID 19870994) is 6-dodecyl-2-hydroxy-4,8-bis(1-phenoxypropyl)-1,3,6,2-dioxazaborocane.
What is the SMILES notation for 6-dodecyl-2-hydroxy-4,8-bis(1-phenoxypropyl)-1,3,6,2-dioxazaborocane?
The canonical SMILES for 6-dodecyl-2-hydroxy-4,8-bis(1-phenoxypropyl)-1,3,6,2-dioxazaborocane is CCCCCCCCCCCCN1CC(C(CC)Oc2ccccc2)OB(O)OC(C(CC)Oc2ccccc2)C1.
What is the InChIKey of 6-dodecyl-2-hydroxy-4,8-bis(1-phenoxypropyl)-1,3,6,2-dioxazaborocane?
The InChIKey is HQJJBMDPTPZVDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H54BNO5/c1-4-7-8-9-10-11-12-13-14-21-26-36-27-33(31(5-2)38-29-22-17-15-18-23-29)40-35(37)41-34(28-36)32(6-3)39-30-24-19-16-20-25-30/h15-20,22-25,31-34,37H,4-14,21,26-28H2,1-3H3.
What are the key properties of 6-dodecyl-2-hydroxy-4,8-bis(1-phenoxypropyl)-1,3,6,2-dioxazaborocane?
6-dodecyl-2-hydroxy-4,8-bis(1-phenoxypropyl)-1,3,6,2-dioxazaborocane has a molecular weight of 567.62 g/mol, XLogP of 7.69, 19 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-dodecyl-2-hydroxy-4,8-bis(1-phenoxypropyl)-1,3,6,2-dioxazaborocane is sourced from PubChem (CID 19870994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).