4-methylpent-2-yne;prop-2-en-1-amine;4,4,5,5-tetramethyl-2-[(Z)-pent-2-en-3-yl]-1,3,2-dioxaborolane

C20H38BNO2 — CID 162681199

IUPAC4-methylpent-2-yne;prop-2-en-1-amine;4,4,5,5-tetramethyl-2-[(Z)-pent-2-en-3-yl]-1,3,2-dioxaborolane
SMILESC/C=C(\CC)B1OC(C)(C)C(C)(C)O1.C=CCN.CC#CC(C)C
InChIInChI=1S/C11H21BO2.C6H10.C3H7N/c1-7-9(8-2)12-13-10(3,4)11(5,6)14-12;1-4-5-6(2)3;1-2-3-4/h7H,8H2,1-6H3;6H,1-3H3;2H,1,3-4H2/b9-7+;;
InChIKeyUBPQIFBPQOMEBP-OJYIHNBOSA-N
MW335.34 g/mol
LogP4.77
Rot. Bonds3

About 4-methylpent-2-yne;prop-2-en-1-amine;4,4,5,5-tetramethyl-2-[(Z)-pent-2-en-3-yl]-1,3,2-dioxaborolane

4-methylpent-2-yne;prop-2-en-1-amine;4,4,5,5-tetramethyl-2-[(Z)-pent-2-en-3-yl]-1,3,2-dioxaborolane (PubChem CID 162681199) has the molecular formula C20H38BNO2 and a molecular weight of 335.34 g/mol. Its IUPAC name is 4-methylpent-2-yne;prop-2-en-1-amine;4,4,5,5-tetramethyl-2-[(Z)-pent-2-en-3-yl]-1,3,2-dioxaborolane.

Molecular Properties

Compound Name4-methylpent-2-yne;prop-2-en-1-amine;4,4,5,5-tetramethyl-2-[(Z)-pent-2-en-3-yl]-1,3,2-dioxaborolane
PubChem CID162681199
Molecular FormulaC20H38BNO2
Molecular Weight335.34 g/mol
Exact Mass335.30
IUPAC Name4-methylpent-2-yne;prop-2-en-1-amine;4,4,5,5-tetramethyl-2-[(Z)-pent-2-en-3-yl]-1,3,2-dioxaborolane
SMILESC/C=C(\CC)B1OC(C)(C)C(C)(C)O1.C=CCN.CC#CC(C)C
InChIInChI=1S/C11H21BO2.C6H10.C3H7N/c1-7-9(8-2)12-13-10(3,4)11(5,6)14-12;1-4-5-6(2)3;1-2-3-4/h7H,8H2,1-6H3;6H,1-3H3;2H,1,3-4H2/b9-7+;;
InChIKeyUBPQIFBPQOMEBP-OJYIHNBOSA-N
XLogP4.77
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.34
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methylpent-2-yne;prop-2-en-1-amine;4,4,5,5-tetramethyl-2-[(Z)-pent-2-en-3-yl]-1,3,2-dioxaborolane?
The IUPAC name of 4-methylpent-2-yne;prop-2-en-1-amine;4,4,5,5-tetramethyl-2-[(Z)-pent-2-en-3-yl]-1,3,2-dioxaborolane (CID 162681199) is 4-methylpent-2-yne;prop-2-en-1-amine;4,4,5,5-tetramethyl-2-[(Z)-pent-2-en-3-yl]-1,3,2-dioxaborolane.
What is the SMILES notation for 4-methylpent-2-yne;prop-2-en-1-amine;4,4,5,5-tetramethyl-2-[(Z)-pent-2-en-3-yl]-1,3,2-dioxaborolane?
The canonical SMILES for 4-methylpent-2-yne;prop-2-en-1-amine;4,4,5,5-tetramethyl-2-[(Z)-pent-2-en-3-yl]-1,3,2-dioxaborolane is C/C=C(\CC)B1OC(C)(C)C(C)(C)O1.C=CCN.CC#CC(C)C.
What is the InChIKey of 4-methylpent-2-yne;prop-2-en-1-amine;4,4,5,5-tetramethyl-2-[(Z)-pent-2-en-3-yl]-1,3,2-dioxaborolane?
The InChIKey is UBPQIFBPQOMEBP-OJYIHNBOSA-N. The full InChI is InChI=1S/C11H21BO2.C6H10.C3H7N/c1-7-9(8-2)12-13-10(3,4)11(5,6)14-12;1-4-5-6(2)3;1-2-3-4/h7H,8H2,1-6H3;6H,1-3H3;2H,1,3-4H2/b9-7+;;.
What are the key properties of 4-methylpent-2-yne;prop-2-en-1-amine;4,4,5,5-tetramethyl-2-[(Z)-pent-2-en-3-yl]-1,3,2-dioxaborolane?
4-methylpent-2-yne;prop-2-en-1-amine;4,4,5,5-tetramethyl-2-[(Z)-pent-2-en-3-yl]-1,3,2-dioxaborolane has a molecular weight of 335.34 g/mol, XLogP of 4.77, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylpent-2-yne;prop-2-en-1-amine;4,4,5,5-tetramethyl-2-[(Z)-pent-2-en-3-yl]-1,3,2-dioxaborolane is sourced from PubChem (CID 162681199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).