2-[4-(1,3,2-dioxaborolan-2-yl)-2-hexyl-5-(3-propoxypropyl)phenyl]-1,3,2-dioxaborolane

C22H36B2O5 — CID 71241750

IUPAC2-[4-(1,3,2-dioxaborolan-2-yl)-2-hexyl-5-(3-propoxypropyl)phenyl]-1,3,2-dioxaborolane
SMILESCCCCCCc1cc(B2OCCO2)c(CCCOCCC)cc1B1OCCO1
InChIInChI=1S/C22H36B2O5/c1-3-5-6-7-9-19-17-22(24-28-15-16-29-24)20(10-8-12-25-11-4-2)18-21(19)23-26-13-14-27-23/h17-18H,3-16H2,1-2H3
InChIKeyDRZLBPOKKMZARQ-UHFFFAOYSA-N
MW402.15 g/mol
LogP2.65
Rot. Bonds13

About 2-[4-(1,3,2-dioxaborolan-2-yl)-2-hexyl-5-(3-propoxypropyl)phenyl]-1,3,2-dioxaborolane

2-[4-(1,3,2-dioxaborolan-2-yl)-2-hexyl-5-(3-propoxypropyl)phenyl]-1,3,2-dioxaborolane (PubChem CID 71241750) has the molecular formula C22H36B2O5 and a molecular weight of 402.15 g/mol. Its IUPAC name is 2-[4-(1,3,2-dioxaborolan-2-yl)-2-hexyl-5-(3-propoxypropyl)phenyl]-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[4-(1,3,2-dioxaborolan-2-yl)-2-hexyl-5-(3-propoxypropyl)phenyl]-1,3,2-dioxaborolane
PubChem CID71241750
Molecular FormulaC22H36B2O5
Molecular Weight402.15 g/mol
Exact Mass402.27
IUPAC Name2-[4-(1,3,2-dioxaborolan-2-yl)-2-hexyl-5-(3-propoxypropyl)phenyl]-1,3,2-dioxaborolane
SMILESCCCCCCc1cc(B2OCCO2)c(CCCOCCC)cc1B1OCCO1
InChIInChI=1S/C22H36B2O5/c1-3-5-6-7-9-19-17-22(24-28-15-16-29-24)20(10-8-12-25-11-4-2)18-21(19)23-26-13-14-27-23/h17-18H,3-16H2,1-2H3
InChIKeyDRZLBPOKKMZARQ-UHFFFAOYSA-N
XLogP2.65
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.15
LogP ≤ 52.65
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'}

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Related Compounds

2-[7-(1,3,2-dioxaborolan-2-yl)-9,10-dioctylphenanthren-2-yl]-1,3,2-dioxaborolane
CID 59518564
1,4-dimethyl-2-(3-propoxypropyl)benzene
CID 121277387
2-(3-hexyl-5,6,7,8-tetrahydronaphthalen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 11313863
azane;1-propoxyoctane
CID 88631627
4-[2-(2-butoxyethoxy)ethoxymethyl]-5-octylbenzene-1,2-diol
CID 135213419
pentane;1-propoxypentane
CID 174500651
2-[4-dodecyl-5-[3-dodecyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]thiophen-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 102195181
1-dodecoxyhexadecane
CID 22256973
1-decoxydocosane
CID 87077677
1-heptacosoxyheptacosane
CID 57287180
1-(6-octadecoxyhexoxy)octadecane
CID 139884769
1-(7-tetradecoxyheptoxy)tetradecane
CID 139884729

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3,2-dioxaborolan-2-yl)-2-hexyl-5-(3-propoxypropyl)phenyl]-1,3,2-dioxaborolane?
The IUPAC name of 2-[4-(1,3,2-dioxaborolan-2-yl)-2-hexyl-5-(3-propoxypropyl)phenyl]-1,3,2-dioxaborolane (CID 71241750) is 2-[4-(1,3,2-dioxaborolan-2-yl)-2-hexyl-5-(3-propoxypropyl)phenyl]-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[4-(1,3,2-dioxaborolan-2-yl)-2-hexyl-5-(3-propoxypropyl)phenyl]-1,3,2-dioxaborolane?
The canonical SMILES for 2-[4-(1,3,2-dioxaborolan-2-yl)-2-hexyl-5-(3-propoxypropyl)phenyl]-1,3,2-dioxaborolane is CCCCCCc1cc(B2OCCO2)c(CCCOCCC)cc1B1OCCO1.
What is the InChIKey of 2-[4-(1,3,2-dioxaborolan-2-yl)-2-hexyl-5-(3-propoxypropyl)phenyl]-1,3,2-dioxaborolane?
The InChIKey is DRZLBPOKKMZARQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36B2O5/c1-3-5-6-7-9-19-17-22(24-28-15-16-29-24)20(10-8-12-25-11-4-2)18-21(19)23-26-13-14-27-23/h17-18H,3-16H2,1-2H3.
What are the key properties of 2-[4-(1,3,2-dioxaborolan-2-yl)-2-hexyl-5-(3-propoxypropyl)phenyl]-1,3,2-dioxaborolane?
2-[4-(1,3,2-dioxaborolan-2-yl)-2-hexyl-5-(3-propoxypropyl)phenyl]-1,3,2-dioxaborolane has a molecular weight of 402.15 g/mol, XLogP of 2.65, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3,2-dioxaborolan-2-yl)-2-hexyl-5-(3-propoxypropyl)phenyl]-1,3,2-dioxaborolane is sourced from PubChem (CID 71241750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).