4-[4-(4,4-dimethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]morpholine;propane

C17H32BNO3 — CID 143731552

IUPAC4-[4-(4,4-dimethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]morpholine;propane
SMILESCC1(C)COB(C2=CCC(N3CCOCC3)CC2)O1.CCC
InChIInChI=1S/C14H24BNO3.C3H8/c1-14(2)11-18-15(19-14)12-3-5-13(6-4-12)16-7-9-17-10-8-16;1-3-2/h3,13H,4-11H2,1-2H3;3H2,1-2H3
InChIKeyNKYNPNQAIKPWSN-UHFFFAOYSA-N
MW309.26 g/mol
LogP3.07
Rot. Bonds2

About 4-[4-(4,4-dimethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]morpholine;propane

4-[4-(4,4-dimethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]morpholine;propane (PubChem CID 143731552) has the molecular formula C17H32BNO3 and a molecular weight of 309.26 g/mol. Its IUPAC name is 4-[4-(4,4-dimethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]morpholine;propane.

Molecular Properties

Compound Name4-[4-(4,4-dimethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]morpholine;propane
PubChem CID143731552
Molecular FormulaC17H32BNO3
Molecular Weight309.26 g/mol
Exact Mass309.25
IUPAC Name4-[4-(4,4-dimethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]morpholine;propane
SMILESCC1(C)COB(C2=CCC(N3CCOCC3)CC2)O1.CCC
InChIInChI=1S/C14H24BNO3.C3H8/c1-14(2)11-18-15(19-14)12-3-5-13(6-4-12)16-7-9-17-10-8-16;1-3-2/h3,13H,4-11H2,1-2H3;3H2,1-2H3
InChIKeyNKYNPNQAIKPWSN-UHFFFAOYSA-N
XLogP3.07
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.26
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(4,4-dimethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]morpholine;propane?
The IUPAC name of 4-[4-(4,4-dimethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]morpholine;propane (CID 143731552) is 4-[4-(4,4-dimethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]morpholine;propane.
What is the SMILES notation for 4-[4-(4,4-dimethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]morpholine;propane?
The canonical SMILES for 4-[4-(4,4-dimethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]morpholine;propane is CC1(C)COB(C2=CCC(N3CCOCC3)CC2)O1.CCC.
What is the InChIKey of 4-[4-(4,4-dimethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]morpholine;propane?
The InChIKey is NKYNPNQAIKPWSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24BNO3.C3H8/c1-14(2)11-18-15(19-14)12-3-5-13(6-4-12)16-7-9-17-10-8-16;1-3-2/h3,13H,4-11H2,1-2H3;3H2,1-2H3.
What are the key properties of 4-[4-(4,4-dimethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]morpholine;propane?
4-[4-(4,4-dimethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]morpholine;propane has a molecular weight of 309.26 g/mol, XLogP of 3.07, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4,4-dimethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]morpholine;propane is sourced from PubChem (CID 143731552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).