(4S)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)heptan-2-one

C13H25BO3 — CID 46909761

IUPAC(4S)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)heptan-2-one
SMILESCCC[C@@H](CC(C)=O)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C13H25BO3/c1-7-8-11(9-10(2)15)14-16-12(3,4)13(5,6)17-14/h11H,7-9H2,1-6H3/t11-/m0/s1
InChIKeyADRMGEAELTVPSU-NSHDSACASA-N
MW240.15 g/mol
LogP3.23
Rot. Bonds5

About (4S)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)heptan-2-one

(4S)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)heptan-2-one (PubChem CID 46909761) has the molecular formula C13H25BO3 and a molecular weight of 240.15 g/mol. Its IUPAC name is (4S)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)heptan-2-one.

Molecular Properties

Compound Name(4S)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)heptan-2-one
PubChem CID46909761
Molecular FormulaC13H25BO3
Molecular Weight240.15 g/mol
Exact Mass240.19
IUPAC Name(4S)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)heptan-2-one
SMILESCCC[C@@H](CC(C)=O)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C13H25BO3/c1-7-8-11(9-10(2)15)14-16-12(3,4)13(5,6)17-14/h11H,7-9H2,1-6H3/t11-/m0/s1
InChIKeyADRMGEAELTVPSU-NSHDSACASA-N
XLogP3.23
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.15
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (4S)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)heptan-2-one?
The IUPAC name of (4S)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)heptan-2-one (CID 46909761) is (4S)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)heptan-2-one.
What is the SMILES notation for (4S)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)heptan-2-one?
The canonical SMILES for (4S)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)heptan-2-one is CCC[C@@H](CC(C)=O)B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of (4S)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)heptan-2-one?
The InChIKey is ADRMGEAELTVPSU-NSHDSACASA-N. The full InChI is InChI=1S/C13H25BO3/c1-7-8-11(9-10(2)15)14-16-12(3,4)13(5,6)17-14/h11H,7-9H2,1-6H3/t11-/m0/s1.
What are the key properties of (4S)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)heptan-2-one?
(4S)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)heptan-2-one has a molecular weight of 240.15 g/mol, XLogP of 3.23, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)heptan-2-one is sourced from PubChem (CID 46909761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).