phenyl (2Z,5Z)-4-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hepta-2,5-dienoate

C20H27BO4 — CID 177488271

IUPACphenyl (2Z,5Z)-4-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hepta-2,5-dienoate
SMILESCC(/C=C\CB1OC(C)(C)C(C)(C)O1)/C=C\C(=O)Oc1ccccc1
InChIInChI=1S/C20H27BO4/c1-16(13-14-18(22)23-17-11-7-6-8-12-17)10-9-15-21-24-19(2,3)20(4,5)25-21/h6-14,16H,15H2,1-5H3/b10-9-,14-13-
InChIKeyPLTIMLOHIKHUCZ-KWUOUXIESA-N
MW342.24 g/mol
LogP4.43
Rot. Bonds6

About phenyl (2Z,5Z)-4-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hepta-2,5-dienoate

phenyl (2Z,5Z)-4-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hepta-2,5-dienoate (PubChem CID 177488271) has the molecular formula C20H27BO4 and a molecular weight of 342.24 g/mol. Its IUPAC name is phenyl (2Z,5Z)-4-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hepta-2,5-dienoate.

Molecular Properties

Compound Namephenyl (2Z,5Z)-4-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hepta-2,5-dienoate
PubChem CID177488271
Molecular FormulaC20H27BO4
Molecular Weight342.24 g/mol
Exact Mass342.20
IUPAC Namephenyl (2Z,5Z)-4-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hepta-2,5-dienoate
SMILESCC(/C=C\CB1OC(C)(C)C(C)(C)O1)/C=C\C(=O)Oc1ccccc1
InChIInChI=1S/C20H27BO4/c1-16(13-14-18(22)23-17-11-7-6-8-12-17)10-9-15-21-24-19(2,3)20(4,5)25-21/h6-14,16H,15H2,1-5H3/b10-9-,14-13-
InChIKeyPLTIMLOHIKHUCZ-KWUOUXIESA-N
XLogP4.43
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.24
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

2-Acetoxybenzeneboronic acid, pinacol ester
CID 2774001
4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl Acetate
CID 2774004
4,4,5,5-Tetramethyl-2-(4-phenoxyphenyl)-1,3,2-dioxaborolane
CID 17750275
4,4,5,5-Tetramethyl-2-(4-(prop-2-en-1-yloxy)phenyl)-1,3,2-dioxaborolane
CID 56776720
3-Acetoxybenzeneboronic acid, pinacol ester
CID 2774002
6-(tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-chromen-2-one
CID 71600490
phenyl (2E,4E)-hexa-2,4-dienoate
CID 12943286
phenyl (2E,4E)-3,7,11-trimethyldodeca-2,4-dienoate
CID 44284220
2-Methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl acetate
CID 2773975
3-Acetoxy-4-methoxybenzeneboronic acid, pinacol ester
CID 17750203
4-Acetoxybenzeneboronic acid
CID 44119577
Coumarin-7-pinacolboronate
CID 46781076

Frequently Asked Questions

What is the IUPAC name of phenyl (2Z,5Z)-4-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hepta-2,5-dienoate?
The IUPAC name of phenyl (2Z,5Z)-4-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hepta-2,5-dienoate (CID 177488271) is phenyl (2Z,5Z)-4-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hepta-2,5-dienoate.
What is the SMILES notation for phenyl (2Z,5Z)-4-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hepta-2,5-dienoate?
The canonical SMILES for phenyl (2Z,5Z)-4-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hepta-2,5-dienoate is CC(/C=C\CB1OC(C)(C)C(C)(C)O1)/C=C\C(=O)Oc1ccccc1.
What is the InChIKey of phenyl (2Z,5Z)-4-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hepta-2,5-dienoate?
The InChIKey is PLTIMLOHIKHUCZ-KWUOUXIESA-N. The full InChI is InChI=1S/C20H27BO4/c1-16(13-14-18(22)23-17-11-7-6-8-12-17)10-9-15-21-24-19(2,3)20(4,5)25-21/h6-14,16H,15H2,1-5H3/b10-9-,14-13-.
What are the key properties of phenyl (2Z,5Z)-4-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hepta-2,5-dienoate?
phenyl (2Z,5Z)-4-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hepta-2,5-dienoate has a molecular weight of 342.24 g/mol, XLogP of 4.43, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl (2Z,5Z)-4-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hepta-2,5-dienoate is sourced from PubChem (CID 177488271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).