methyl (4S)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hex-5-enoate

C13H23BO4 — CID 134860416

IUPACmethyl (4S)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hex-5-enoate
SMILESC=C[C@H](CCC(=O)OC)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C13H23BO4/c1-7-10(8-9-11(15)16-6)14-17-12(2,3)13(4,5)18-14/h7,10H,1,8-9H2,2-6H3/t10-/m1/s1
InChIKeyAVXRDCQJLYORHU-SNVBAGLBSA-N
MW254.13 g/mol
LogP2.59
Rot. Bonds5

About methyl (4S)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hex-5-enoate

methyl (4S)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hex-5-enoate (PubChem CID 134860416) has the molecular formula C13H23BO4 and a molecular weight of 254.13 g/mol. Its IUPAC name is methyl (4S)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hex-5-enoate.

Molecular Properties

Compound Namemethyl (4S)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hex-5-enoate
PubChem CID134860416
Molecular FormulaC13H23BO4
Molecular Weight254.13 g/mol
Exact Mass254.17
IUPAC Namemethyl (4S)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hex-5-enoate
SMILESC=C[C@H](CCC(=O)OC)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C13H23BO4/c1-7-10(8-9-11(15)16-6)14-17-12(2,3)13(4,5)18-14/h7,10H,1,8-9H2,2-6H3/t10-/m1/s1
InChIKeyAVXRDCQJLYORHU-SNVBAGLBSA-N
XLogP2.59
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.13
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (4S)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hex-5-enoate?
The IUPAC name of methyl (4S)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hex-5-enoate (CID 134860416) is methyl (4S)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hex-5-enoate.
What is the SMILES notation for methyl (4S)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hex-5-enoate?
The canonical SMILES for methyl (4S)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hex-5-enoate is C=C[C@H](CCC(=O)OC)B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of methyl (4S)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hex-5-enoate?
The InChIKey is AVXRDCQJLYORHU-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H23BO4/c1-7-10(8-9-11(15)16-6)14-17-12(2,3)13(4,5)18-14/h7,10H,1,8-9H2,2-6H3/t10-/m1/s1.
What are the key properties of methyl (4S)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hex-5-enoate?
methyl (4S)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hex-5-enoate has a molecular weight of 254.13 g/mol, XLogP of 2.59, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hex-5-enoate is sourced from PubChem (CID 134860416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).