ethane;(E)-5-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pent-4-en-2-one

C19H29BO3 — CID 170605684

IUPACethane;(E)-5-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pent-4-en-2-one
SMILESCC.CC(=O)C/C=C/c1ccccc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C17H23BO3.C2H6/c1-13(19)9-8-11-14-10-6-7-12-15(14)18-20-16(2,3)17(4,5)21-18;1-2/h6-8,10-12H,9H2,1-5H3;1-2H3/b11-8+;
InChIKeyJRQZFJGDICEZTG-YGCVIUNWSA-N
MW316.25 g/mol
LogP4.00
Rot. Bonds4

About ethane;(E)-5-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pent-4-en-2-one

ethane;(E)-5-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pent-4-en-2-one (PubChem CID 170605684) has the molecular formula C19H29BO3 and a molecular weight of 316.25 g/mol. Its IUPAC name is ethane;(E)-5-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pent-4-en-2-one.

Molecular Properties

Compound Nameethane;(E)-5-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pent-4-en-2-one
PubChem CID170605684
Molecular FormulaC19H29BO3
Molecular Weight316.25 g/mol
Exact Mass316.22
IUPAC Nameethane;(E)-5-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pent-4-en-2-one
SMILESCC.CC(=O)C/C=C/c1ccccc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C17H23BO3.C2H6/c1-13(19)9-8-11-14-10-6-7-12-15(14)18-20-16(2,3)17(4,5)21-18;1-2/h6-8,10-12H,9H2,1-5H3;1-2H3/b11-8+;
InChIKeyJRQZFJGDICEZTG-YGCVIUNWSA-N
XLogP4.00
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.25
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylidenehydrazine
CID 68525635
[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylideneamino]thiourea
CID 168534180
(E)-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]but-3-enoic acid
CID 141496580
2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzohydrazide
CID 21253978
[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine
CID 53217104
(E)-3-phenyl-1-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-en-1-one
CID 71613254
4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]but-3-enamide
CID 170798915
4,4,5,5-tetramethyl-2-phenanthren-4-yl-1,3,2-dioxaborolane
CID 133058867
2-[(Z)-hydroxyiminomethyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol
CID 136785589
deuterio-[2-ethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone
CID 123891792
1-[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]ethanone
CID 11770905
1-methyl-3-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]urea
CID 164643922

Frequently Asked Questions

What is the IUPAC name of ethane;(E)-5-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pent-4-en-2-one?
The IUPAC name of ethane;(E)-5-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pent-4-en-2-one (CID 170605684) is ethane;(E)-5-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pent-4-en-2-one.
What is the SMILES notation for ethane;(E)-5-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pent-4-en-2-one?
The canonical SMILES for ethane;(E)-5-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pent-4-en-2-one is CC.CC(=O)C/C=C/c1ccccc1B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of ethane;(E)-5-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pent-4-en-2-one?
The InChIKey is JRQZFJGDICEZTG-YGCVIUNWSA-N. The full InChI is InChI=1S/C17H23BO3.C2H6/c1-13(19)9-8-11-14-10-6-7-12-15(14)18-20-16(2,3)17(4,5)21-18;1-2/h6-8,10-12H,9H2,1-5H3;1-2H3/b11-8+;.
What are the key properties of ethane;(E)-5-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pent-4-en-2-one?
ethane;(E)-5-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pent-4-en-2-one has a molecular weight of 316.25 g/mol, XLogP of 4.00, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(E)-5-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pent-4-en-2-one is sourced from PubChem (CID 170605684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).