ethyl (E)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hex-2-enoate

C14H25BO4 — CID 102452476

IUPACethyl (E)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hex-2-enoate
SMILESCCOC(=O)/C=C/CC(C)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C14H25BO4/c1-7-17-12(16)10-8-9-11(2)15-18-13(3,4)14(5,6)19-15/h8,10-11H,7,9H2,1-6H3/b10-8+
InChIKeySSLDDUAIHUMZCV-CSKARUKUSA-N
MW268.16 g/mol
LogP2.98
Rot. Bonds5

About ethyl (E)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hex-2-enoate

ethyl (E)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hex-2-enoate (PubChem CID 102452476) has the molecular formula C14H25BO4 and a molecular weight of 268.16 g/mol. Its IUPAC name is ethyl (E)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hex-2-enoate.

Molecular Properties

Compound Nameethyl (E)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hex-2-enoate
PubChem CID102452476
Molecular FormulaC14H25BO4
Molecular Weight268.16 g/mol
Exact Mass268.18
IUPAC Nameethyl (E)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hex-2-enoate
SMILESCCOC(=O)/C=C/CC(C)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C14H25BO4/c1-7-17-12(16)10-8-9-11(2)15-18-13(3,4)14(5,6)19-15/h8,10-11H,7,9H2,1-6H3/b10-8+
InChIKeySSLDDUAIHUMZCV-CSKARUKUSA-N
XLogP2.98
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.16
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hex-2-enoate?
The IUPAC name of ethyl (E)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hex-2-enoate (CID 102452476) is ethyl (E)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hex-2-enoate.
What is the SMILES notation for ethyl (E)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hex-2-enoate?
The canonical SMILES for ethyl (E)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hex-2-enoate is CCOC(=O)/C=C/CC(C)B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of ethyl (E)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hex-2-enoate?
The InChIKey is SSLDDUAIHUMZCV-CSKARUKUSA-N. The full InChI is InChI=1S/C14H25BO4/c1-7-17-12(16)10-8-9-11(2)15-18-13(3,4)14(5,6)19-15/h8,10-11H,7,9H2,1-6H3/b10-8+.
What are the key properties of ethyl (E)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hex-2-enoate?
ethyl (E)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hex-2-enoate has a molecular weight of 268.16 g/mol, XLogP of 2.98, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hex-2-enoate is sourced from PubChem (CID 102452476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).