[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl] benzoate

C19H25BO4 — CID 74789494

IUPAC[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl] benzoate
SMILESCC1(C)OB(C2=CCC(OC(=O)c3ccccc3)CC2)OC1(C)C
InChIInChI=1S/C19H25BO4/c1-18(2)19(3,4)24-20(23-18)15-10-12-16(13-11-15)22-17(21)14-8-6-5-7-9-14/h5-10,16H,11-13H2,1-4H3
InChIKeyLTESOIPVWJPSCM-UHFFFAOYSA-N
MW328.22 g/mol
LogP3.95
Rot. Bonds3

About [4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl] benzoate

[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl] benzoate (PubChem CID 74789494) has the molecular formula C19H25BO4 and a molecular weight of 328.22 g/mol. Its IUPAC name is [4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl] benzoate.

Molecular Properties

Compound Name[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl] benzoate
PubChem CID74789494
Molecular FormulaC19H25BO4
Molecular Weight328.22 g/mol
Exact Mass328.18
IUPAC Name[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl] benzoate
SMILESCC1(C)OB(C2=CCC(OC(=O)c3ccccc3)CC2)OC1(C)C
InChIInChI=1S/C19H25BO4/c1-18(2)19(3,4)24-20(23-18)15-10-12-16(13-11-15)22-17(21)14-8-6-5-7-9-14/h5-10,16H,11-13H2,1-4H3
InChIKeyLTESOIPVWJPSCM-UHFFFAOYSA-N
XLogP3.95
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.22
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1S)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-ene-1-carboxylic acid
CID 99775026
benzyl (1R)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-ene-1-carboxylate
CID 86692346
2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclobut-2-en-1-yl]ethyl benzoate
CID 140875214
(4-hydroxy-4-methylcyclohexyl) benzoate
CID 13082683
3-oxo-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]propanenitrile
CID 168841918
(4-methoxycyclohexyl) benzoate
CID 101493670
(4-oxocycloheptyl) benzoate
CID 24971560
(1S)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-ene-1-carbonitrile
CID 99771074
(10-benzoyloxy-1,8-dimethyl-11-oxatricyclo[6.2.1.02,7]undecan-9-yl) benzoate
CID 170674047
4,4,5,5-tetramethyl-2-(4-propylcyclohexen-1-yl)-1,3,2-dioxaborolane
CID 56737715
[(1S,4R)-4-benzoyloxycyclohex-2-en-1-yl] benzoate
CID 10990891
(3,5-dimethylcyclohexyl) benzoate
CID 15157091

Frequently Asked Questions

What is the IUPAC name of [4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl] benzoate?
The IUPAC name of [4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl] benzoate (CID 74789494) is [4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl] benzoate.
What is the SMILES notation for [4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl] benzoate?
The canonical SMILES for [4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl] benzoate is CC1(C)OB(C2=CCC(OC(=O)c3ccccc3)CC2)OC1(C)C.
What is the InChIKey of [4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl] benzoate?
The InChIKey is LTESOIPVWJPSCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25BO4/c1-18(2)19(3,4)24-20(23-18)15-10-12-16(13-11-15)22-17(21)14-8-6-5-7-9-14/h5-10,16H,11-13H2,1-4H3.
What are the key properties of [4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl] benzoate?
[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl] benzoate has a molecular weight of 328.22 g/mol, XLogP of 3.95, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl] benzoate is sourced from PubChem (CID 74789494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).