(5Z)-5-benzylidene-2-butyl-1,3,2-dioxaborolan-4-one

C13H15BO3 — CID 5370678

IUPAC(5Z)-5-benzylidene-2-butyl-1,3,2-dioxaborolan-4-one
SMILESCCCCB1OC(=O)/C(=C/c2ccccc2)O1
InChIInChI=1S/C13H15BO3/c1-2-3-9-14-16-12(13(15)17-14)10-11-7-5-4-6-8-11/h4-8,10H,2-3,9H2,1H3/b12-10-
InChIKeyAJHDHXFJPHHCIF-BENRWUELSA-N
MW230.07 g/mol
LogP2.89
Rot. Bonds4

About (5Z)-5-benzylidene-2-butyl-1,3,2-dioxaborolan-4-one

(5Z)-5-benzylidene-2-butyl-1,3,2-dioxaborolan-4-one (PubChem CID 5370678) has the molecular formula C13H15BO3 and a molecular weight of 230.07 g/mol. Its IUPAC name is (5Z)-5-benzylidene-2-butyl-1,3,2-dioxaborolan-4-one.

Molecular Properties

Compound Name(5Z)-5-benzylidene-2-butyl-1,3,2-dioxaborolan-4-one
PubChem CID5370678
Molecular FormulaC13H15BO3
Molecular Weight230.07 g/mol
Exact Mass230.11
IUPAC Name(5Z)-5-benzylidene-2-butyl-1,3,2-dioxaborolan-4-one
SMILESCCCCB1OC(=O)/C(=C/c2ccccc2)O1
InChIInChI=1S/C13H15BO3/c1-2-3-9-14-16-12(13(15)17-14)10-11-7-5-4-6-8-11/h4-8,10H,2-3,9H2,1H3/b12-10-
InChIKeyAJHDHXFJPHHCIF-BENRWUELSA-N
XLogP2.89
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.07
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (5Z)-5-benzylidene-2-butyl-1,3,2-dioxaborolan-4-one?
The IUPAC name of (5Z)-5-benzylidene-2-butyl-1,3,2-dioxaborolan-4-one (CID 5370678) is (5Z)-5-benzylidene-2-butyl-1,3,2-dioxaborolan-4-one.
What is the SMILES notation for (5Z)-5-benzylidene-2-butyl-1,3,2-dioxaborolan-4-one?
The canonical SMILES for (5Z)-5-benzylidene-2-butyl-1,3,2-dioxaborolan-4-one is CCCCB1OC(=O)/C(=C/c2ccccc2)O1.
What is the InChIKey of (5Z)-5-benzylidene-2-butyl-1,3,2-dioxaborolan-4-one?
The InChIKey is AJHDHXFJPHHCIF-BENRWUELSA-N. The full InChI is InChI=1S/C13H15BO3/c1-2-3-9-14-16-12(13(15)17-14)10-11-7-5-4-6-8-11/h4-8,10H,2-3,9H2,1H3/b12-10-.
What are the key properties of (5Z)-5-benzylidene-2-butyl-1,3,2-dioxaborolan-4-one?
(5Z)-5-benzylidene-2-butyl-1,3,2-dioxaborolan-4-one has a molecular weight of 230.07 g/mol, XLogP of 2.89, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-benzylidene-2-butyl-1,3,2-dioxaborolan-4-one is sourced from PubChem (CID 5370678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).