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

C19H34B2O6 — CID 134903901

IUPACethyl (Z)-4,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-3-enoate
SMILESCCOC(=O)C/C=C(\CB1OC(C)(C)C(C)(C)O1)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C19H34B2O6/c1-10-23-15(22)12-11-14(21-26-18(6,7)19(8,9)27-21)13-20-24-16(2,3)17(4,5)25-20/h11H,10,12-13H2,1-9H3/b14-11+
InChIKeyKSEHZCIHLOENDW-SDNWHVSQSA-N
MW380.10 g/mol
LogP3.59
Rot. Bonds6

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

ethyl (Z)-4,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-3-enoate (PubChem CID 134903901) has the molecular formula C19H34B2O6 and a molecular weight of 380.10 g/mol. Its IUPAC name is ethyl (Z)-4,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-3-enoate.

Molecular Properties

Compound Nameethyl (Z)-4,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-3-enoate
PubChem CID134903901
Molecular FormulaC19H34B2O6
Molecular Weight380.10 g/mol
Exact Mass380.25
IUPAC Nameethyl (Z)-4,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-3-enoate
SMILESCCOC(=O)C/C=C(\CB1OC(C)(C)C(C)(C)O1)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C19H34B2O6/c1-10-23-15(22)12-11-14(21-26-18(6,7)19(8,9)27-21)13-20-24-16(2,3)17(4,5)25-20/h11H,10,12-13H2,1-9H3/b14-11+
InChIKeyKSEHZCIHLOENDW-SDNWHVSQSA-N
XLogP3.59
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.10
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[4-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]acetate
CID 170803811
ethyl 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)heptanoate
CID 57361022
ethyl 2-[[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enylidene]amino]acetate
CID 155745743
ethyl (Z)-3-cyclopropyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enoate
CID 155820851
diethyl (Z)-2-fluoropent-2-enedioate
CID 15698213
2-[(1E)-1-ethoxy-4-methylpenta-1,3-dienyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 11184301
ethyl (2Z)-2-[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethylidene]pent-4-enoate
CID 132517396
[(Z)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-2-enyl] acetate
CID 102140931
4,4,5,5-tetramethyl-2-[(E)-1-phenoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]-1,3,2-dioxaborolane
CID 134903770
ethyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
CID 162409571
ethyl 4-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzoate
CID 170815466
4,4,5,5-tetramethyl-2-pent-2-en-3-yl-1,3,2-dioxaborolane
CID 76819365

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-4,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-3-enoate?
The IUPAC name of ethyl (Z)-4,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-3-enoate (CID 134903901) is ethyl (Z)-4,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-3-enoate.
What is the SMILES notation for ethyl (Z)-4,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-3-enoate?
The canonical SMILES for ethyl (Z)-4,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-3-enoate is CCOC(=O)C/C=C(\CB1OC(C)(C)C(C)(C)O1)B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of ethyl (Z)-4,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-3-enoate?
The InChIKey is KSEHZCIHLOENDW-SDNWHVSQSA-N. The full InChI is InChI=1S/C19H34B2O6/c1-10-23-15(22)12-11-14(21-26-18(6,7)19(8,9)27-21)13-20-24-16(2,3)17(4,5)25-20/h11H,10,12-13H2,1-9H3/b14-11+.
What are the key properties of ethyl (Z)-4,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-3-enoate?
ethyl (Z)-4,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-3-enoate has a molecular weight of 380.10 g/mol, XLogP of 3.59, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-4,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-3-enoate is sourced from PubChem (CID 134903901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).