ethane;(2E,3Z)-3-ethylidene-2-prop-2-enylidene-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrole

C17H28BNO2 — CID 144679658

IUPACethane;(2E,3Z)-3-ethylidene-2-prop-2-enylidene-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrole
SMILESC=C/C=c1/[nH]c(B2OC(C)(C)C(C)(C)O2)c/c1=C/C.CC
InChIInChI=1S/C15H22BNO2.C2H6/c1-7-9-12-11(8-2)10-13(17-12)16-18-14(3,4)15(5,6)19-16;1-2/h7-10,17H,1H2,2-6H3;1-2H3/b11-8-,12-9+;
InChIKeyADHPIZFHGLZKRK-MJZQZBGRSA-N
MW289.23 g/mol
LogP2.11
Rot. Bonds2

About ethane;(2E,3Z)-3-ethylidene-2-prop-2-enylidene-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrole

ethane;(2E,3Z)-3-ethylidene-2-prop-2-enylidene-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrole (PubChem CID 144679658) has the molecular formula C17H28BNO2 and a molecular weight of 289.23 g/mol. Its IUPAC name is ethane;(2E,3Z)-3-ethylidene-2-prop-2-enylidene-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrole.

Molecular Properties

Compound Nameethane;(2E,3Z)-3-ethylidene-2-prop-2-enylidene-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrole
PubChem CID144679658
Molecular FormulaC17H28BNO2
Molecular Weight289.23 g/mol
Exact Mass289.22
IUPAC Nameethane;(2E,3Z)-3-ethylidene-2-prop-2-enylidene-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrole
SMILESC=C/C=c1/[nH]c(B2OC(C)(C)C(C)(C)O2)c/c1=C/C.CC
InChIInChI=1S/C15H22BNO2.C2H6/c1-7-9-12-11(8-2)10-13(17-12)16-18-14(3,4)15(5,6)19-16;1-2/h7-10,17H,1H2,2-6H3;1-2H3/b11-8-,12-9+;
InChIKeyADHPIZFHGLZKRK-MJZQZBGRSA-N
XLogP2.11
TPSA34.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.23
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;(2E,3Z)-3-ethylidene-2-prop-2-enylidene-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrole?
The IUPAC name of ethane;(2E,3Z)-3-ethylidene-2-prop-2-enylidene-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrole (CID 144679658) is ethane;(2E,3Z)-3-ethylidene-2-prop-2-enylidene-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrole.
What is the SMILES notation for ethane;(2E,3Z)-3-ethylidene-2-prop-2-enylidene-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrole?
The canonical SMILES for ethane;(2E,3Z)-3-ethylidene-2-prop-2-enylidene-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrole is C=C/C=c1/[nH]c(B2OC(C)(C)C(C)(C)O2)c/c1=C/C.CC.
What is the InChIKey of ethane;(2E,3Z)-3-ethylidene-2-prop-2-enylidene-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrole?
The InChIKey is ADHPIZFHGLZKRK-MJZQZBGRSA-N. The full InChI is InChI=1S/C15H22BNO2.C2H6/c1-7-9-12-11(8-2)10-13(17-12)16-18-14(3,4)15(5,6)19-16;1-2/h7-10,17H,1H2,2-6H3;1-2H3/b11-8-,12-9+;.
What are the key properties of ethane;(2E,3Z)-3-ethylidene-2-prop-2-enylidene-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrole?
ethane;(2E,3Z)-3-ethylidene-2-prop-2-enylidene-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrole has a molecular weight of 289.23 g/mol, XLogP of 2.11, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(2E,3Z)-3-ethylidene-2-prop-2-enylidene-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrole is sourced from PubChem (CID 144679658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).