2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclohexyl]acetate

C20H28BO4- — CID 56971727

IUPAC2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclohexyl]acetate
SMILESCC1(C)OB(c2ccc(C3CCC(CC(=O)[O-])CC3)cc2)OC1(C)C
InChIInChI=1S/C20H29BO4/c1-19(2)20(3,4)25-21(24-19)17-11-9-16(10-12-17)15-7-5-14(6-8-15)13-18(22)23/h9-12,14-15H,5-8,13H2,1-4H3,(H,22,23)/p-1
InChIKeyMJAYQEJCAPRQLP-UHFFFAOYSA-M
MW343.25 g/mol
LogP2.40
Rot. Bonds4

About 2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclohexyl]acetate

2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclohexyl]acetate (PubChem CID 56971727) has the molecular formula C20H28BO4- and a molecular weight of 343.25 g/mol. Its IUPAC name is 2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclohexyl]acetate.

Molecular Properties

Compound Name2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclohexyl]acetate
PubChem CID56971727
Molecular FormulaC20H28BO4-
Molecular Weight343.25 g/mol
Exact Mass343.21
IUPAC Name2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclohexyl]acetate
SMILESCC1(C)OB(c2ccc(C3CCC(CC(=O)[O-])CC3)cc2)OC1(C)C
InChIInChI=1S/C20H29BO4/c1-19(2)20(3,4)25-21(24-19)17-11-9-16(10-12-17)15-7-5-14(6-8-15)13-18(22)23/h9-12,14-15H,5-8,13H2,1-4H3,(H,22,23)/p-1
InChIKeyMJAYQEJCAPRQLP-UHFFFAOYSA-M
XLogP2.40
TPSA58.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.25
LogP ≤ 52.40
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

4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclohexan-1-ol
CID 123412446
4,4,5,5-tetramethyl-2-[4-(oxan-4-yl)phenyl]-1,3,2-dioxaborolane
CID 67249753
4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine;hydrochloride
CID 86717372
1-ethylsulfonyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine
CID 165341384
N-(cyclopropylmethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 11483451
cyclopropylmethyl 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate
CID 66961511
1,2-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethane-1,2-dione
CID 68776148
1,4-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butane-1,4-dione
CID 59616952
2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]cyclopentane-1,3-dione
CID 135078656
2-[4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 155655000
N-(oxan-4-yl)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide
CID 69351117
tert-butyl (2S,4S)-4-fluoro-2-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopentyl]pyrrolidine-1-carboxylate
CID 58294261

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclohexyl]acetate?
The IUPAC name of 2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclohexyl]acetate (CID 56971727) is 2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclohexyl]acetate.
What is the SMILES notation for 2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclohexyl]acetate?
The canonical SMILES for 2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclohexyl]acetate is CC1(C)OB(c2ccc(C3CCC(CC(=O)[O-])CC3)cc2)OC1(C)C.
What is the InChIKey of 2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclohexyl]acetate?
The InChIKey is MJAYQEJCAPRQLP-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H29BO4/c1-19(2)20(3,4)25-21(24-19)17-11-9-16(10-12-17)15-7-5-14(6-8-15)13-18(22)23/h9-12,14-15H,5-8,13H2,1-4H3,(H,22,23)/p-1.
What are the key properties of 2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclohexyl]acetate?
2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclohexyl]acetate has a molecular weight of 343.25 g/mol, XLogP of 2.40, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclohexyl]acetate is sourced from PubChem (CID 56971727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).