octyl (3R)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butanoate

C18H35BO4 — CID 102459214

IUPACoctyl (3R)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butanoate
SMILESCCCCCCCCOC(=O)C[C@@H](C)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C18H35BO4/c1-7-8-9-10-11-12-13-21-16(20)14-15(2)19-22-17(3,4)18(5,6)23-19/h15H,7-14H2,1-6H3/t15-/m1/s1
InChIKeyWJLZPVRYKNQINH-OAHLLOKOSA-N
MW326.29 g/mol
LogP4.76
Rot. Bonds10

About octyl (3R)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butanoate

octyl (3R)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butanoate (PubChem CID 102459214) has the molecular formula C18H35BO4 and a molecular weight of 326.29 g/mol. Its IUPAC name is octyl (3R)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butanoate.

Molecular Properties

Compound Nameoctyl (3R)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butanoate
PubChem CID102459214
Molecular FormulaC18H35BO4
Molecular Weight326.29 g/mol
Exact Mass326.26
IUPAC Nameoctyl (3R)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butanoate
SMILESCCCCCCCCOC(=O)C[C@@H](C)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C18H35BO4/c1-7-8-9-10-11-12-13-21-16(20)14-15(2)19-22-17(3,4)18(5,6)23-19/h15H,7-14H2,1-6H3/t15-/m1/s1
InChIKeyWJLZPVRYKNQINH-OAHLLOKOSA-N
XLogP4.76
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.29
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

nonyl 3-methylbutanoate
CID 5463914
dodecyl 3-hydroxybutanoate
CID 18955122
4-O-decyl 1-O-octyl (2R)-2-methylbutanedioate
CID 170657215
nonyl 4-hydroxy-3-methylpentanoate
CID 19013949
hexacosyl 2-hydroxyacetate
CID 156789960
pentyl 4,4-dihydroxy-3-methylbutanoate
CID 89428735
3-O-heptyl 2-O-hexyl 4-O-octyl 1-O-pentyl butane-1,2,3,4-tetracarboxylate
CID 21014875
tridecyl 3,3-bis(sulfanyl)propanoate
CID 123399536
1-O-methyl 4-O-octadecyl 2-methylbutanedioate
CID 66548315
CID 87119570
CID 87119570
dihexadecyl butanedioate
CID 3572854
1-O-octyl 4-O-undecyl butanedioate
CID 91702141

Frequently Asked Questions

What is the IUPAC name of octyl (3R)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butanoate?
The IUPAC name of octyl (3R)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butanoate (CID 102459214) is octyl (3R)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butanoate.
What is the SMILES notation for octyl (3R)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butanoate?
The canonical SMILES for octyl (3R)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butanoate is CCCCCCCCOC(=O)C[C@@H](C)B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of octyl (3R)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butanoate?
The InChIKey is WJLZPVRYKNQINH-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H35BO4/c1-7-8-9-10-11-12-13-21-16(20)14-15(2)19-22-17(3,4)18(5,6)23-19/h15H,7-14H2,1-6H3/t15-/m1/s1.
What are the key properties of octyl (3R)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butanoate?
octyl (3R)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butanoate has a molecular weight of 326.29 g/mol, XLogP of 4.76, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for octyl (3R)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butanoate is sourced from PubChem (CID 102459214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).