ethyl (2Z)-2-[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethylidene]pent-4-enoate

C15H25BO4 — CID 132517396

IUPACethyl (2Z)-2-[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethylidene]pent-4-enoate
SMILESC=CC/C(C(=O)OCC)=C(/C)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C15H25BO4/c1-8-10-12(13(17)18-9-2)11(3)16-19-14(4,5)15(6,7)20-16/h8H,1,9-10H2,2-7H3/b12-11+
InChIKeyNOCLJQMCFSQARH-VAWYXSNFSA-N
MW280.17 g/mol
LogP3.07
Rot. Bonds5

About ethyl (2Z)-2-[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethylidene]pent-4-enoate

ethyl (2Z)-2-[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethylidene]pent-4-enoate (PubChem CID 132517396) has the molecular formula C15H25BO4 and a molecular weight of 280.17 g/mol. Its IUPAC name is ethyl (2Z)-2-[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethylidene]pent-4-enoate.

Molecular Properties

Compound Nameethyl (2Z)-2-[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethylidene]pent-4-enoate
PubChem CID132517396
Molecular FormulaC15H25BO4
Molecular Weight280.17 g/mol
Exact Mass280.18
IUPAC Nameethyl (2Z)-2-[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethylidene]pent-4-enoate
SMILESC=CC/C(C(=O)OCC)=C(/C)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C15H25BO4/c1-8-10-12(13(17)18-9-2)11(3)16-19-14(4,5)15(6,7)20-16/h8H,1,9-10H2,2-7H3/b12-11+
InChIKeyNOCLJQMCFSQARH-VAWYXSNFSA-N
XLogP3.07
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.17
LogP ≤ 53.07
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'}

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Related Compounds

2-[(2Z)-3-diethoxyphosphorylhexa-2,5-dien-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 132517398
ethyl (Z)-3-methyl-2-prop-2-enylnon-2-enoate
CID 132536226
2-[(1E)-1-ethoxybuta-1,3-dienyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 134895348
2-[(1E)-1-ethoxy-4-methylpenta-1,3-dienyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 11184301
(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl) but-3-enoate
CID 57416202
ethyl (Z)-4,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-3-enoate
CID 134903901
ethyl (Z)-3-cyclopropyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enoate
CID 155820851
but-1-ene;ethyl (E)-2-methyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-pyridin-1-yl]prop-2-enoate
CID 177232667
cis-ethyl (1S,2R)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopropane-1-carboxylate
CID 99866892
ethenol;ethyl 2-methylprop-2-enoate
CID 174606807
diethyl 2-prop-2-enyl-2-[(Z)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]propanedioate
CID 134946340
methyl 2-(1-aminoethylidene)pent-4-enoate
CID 173444359

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-2-[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethylidene]pent-4-enoate?
The IUPAC name of ethyl (2Z)-2-[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethylidene]pent-4-enoate (CID 132517396) is ethyl (2Z)-2-[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethylidene]pent-4-enoate.
What is the SMILES notation for ethyl (2Z)-2-[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethylidene]pent-4-enoate?
The canonical SMILES for ethyl (2Z)-2-[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethylidene]pent-4-enoate is C=CC/C(C(=O)OCC)=C(/C)B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of ethyl (2Z)-2-[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethylidene]pent-4-enoate?
The InChIKey is NOCLJQMCFSQARH-VAWYXSNFSA-N. The full InChI is InChI=1S/C15H25BO4/c1-8-10-12(13(17)18-9-2)11(3)16-19-14(4,5)15(6,7)20-16/h8H,1,9-10H2,2-7H3/b12-11+.
What are the key properties of ethyl (2Z)-2-[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethylidene]pent-4-enoate?
ethyl (2Z)-2-[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethylidene]pent-4-enoate has a molecular weight of 280.17 g/mol, XLogP of 3.07, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z)-2-[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethylidene]pent-4-enoate is sourced from PubChem (CID 132517396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).