ethane;[(3Z)-5-methylidene-6-oxohepta-1,3-dien-4-yl]boronic acid

C10H17BO3 — CID 162724442

IUPACethane;[(3Z)-5-methylidene-6-oxohepta-1,3-dien-4-yl]boronic acid
SMILESC=C/C=C(/B(O)O)C(=C)C(C)=O.CC
InChIInChI=1S/C8H11BO3.C2H6/c1-4-5-8(9(11)12)6(2)7(3)10;1-2/h4-5,11-12H,1-2H2,3H3;1-2H3/b8-5+;
InChIKeyOJGZAEWYXDWZHG-HAAWTFQLSA-N
MW196.05 g/mol
LogP1.28
Rot. Bonds4

About ethane;[(3Z)-5-methylidene-6-oxohepta-1,3-dien-4-yl]boronic acid

ethane;[(3Z)-5-methylidene-6-oxohepta-1,3-dien-4-yl]boronic acid (PubChem CID 162724442) has the molecular formula C10H17BO3 and a molecular weight of 196.05 g/mol. Its IUPAC name is ethane;[(3Z)-5-methylidene-6-oxohepta-1,3-dien-4-yl]boronic acid.

Molecular Properties

Compound Nameethane;[(3Z)-5-methylidene-6-oxohepta-1,3-dien-4-yl]boronic acid
PubChem CID162724442
Molecular FormulaC10H17BO3
Molecular Weight196.05 g/mol
Exact Mass196.13
IUPAC Nameethane;[(3Z)-5-methylidene-6-oxohepta-1,3-dien-4-yl]boronic acid
SMILESC=C/C=C(/B(O)O)C(=C)C(C)=O.CC
InChIInChI=1S/C8H11BO3.C2H6/c1-4-5-8(9(11)12)6(2)7(3)10;1-2/h4-5,11-12H,1-2H2,3H3;1-2H3/b8-5+;
InChIKeyOJGZAEWYXDWZHG-HAAWTFQLSA-N
XLogP1.28
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.05
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(3Z,5E)-5-ethoxycarbonylhepta-1,3,5-trien-4-yl]boronic acid
CID 177060114
(3Z)-3-(1-fluoroethenyl)hexa-3,5-dien-2-one
CID 142839788
[(2Z)-penta-2,4-dien-2-yl]boronic acid
CID 89434988
[(3Z)-2-cyanohexa-1,3,5-trien-3-yl]boronic acid
CID 144587711
ethane;(3E)-2-methylhexa-1,3,5-trien-3-ol
CID 144511153
N-[(3E)-2-aminohexa-1,3,5-trien-3-yl]acetamide;ethane
CID 143930163
3-methylbut-3-en-2-one;prop-2-enal
CID 118509414
acetic acid;buta-1,3-diene-1,1-diol
CID 174422990
acetic acid;boric acid;zinc
CID 87325591
(3Z,6E)-6-fluoro-4-methyl-5-methylidenenona-3,6,8-trien-2-one;molecular hydrogen
CID 163264892
ethane;(4E)-4-[(4-hydroxy-2-methylphenoxy)methyl]-3-methylidenehepta-4,6-dien-2-one
CID 144784806
(3E)-3-[(E)-1-hydroxyprop-1-enyl]hexa-3,5-dien-2-one
CID 142088410

Frequently Asked Questions

What is the IUPAC name of ethane;[(3Z)-5-methylidene-6-oxohepta-1,3-dien-4-yl]boronic acid?
The IUPAC name of ethane;[(3Z)-5-methylidene-6-oxohepta-1,3-dien-4-yl]boronic acid (CID 162724442) is ethane;[(3Z)-5-methylidene-6-oxohepta-1,3-dien-4-yl]boronic acid.
What is the SMILES notation for ethane;[(3Z)-5-methylidene-6-oxohepta-1,3-dien-4-yl]boronic acid?
The canonical SMILES for ethane;[(3Z)-5-methylidene-6-oxohepta-1,3-dien-4-yl]boronic acid is C=C/C=C(/B(O)O)C(=C)C(C)=O.CC.
What is the InChIKey of ethane;[(3Z)-5-methylidene-6-oxohepta-1,3-dien-4-yl]boronic acid?
The InChIKey is OJGZAEWYXDWZHG-HAAWTFQLSA-N. The full InChI is InChI=1S/C8H11BO3.C2H6/c1-4-5-8(9(11)12)6(2)7(3)10;1-2/h4-5,11-12H,1-2H2,3H3;1-2H3/b8-5+;.
What are the key properties of ethane;[(3Z)-5-methylidene-6-oxohepta-1,3-dien-4-yl]boronic acid?
ethane;[(3Z)-5-methylidene-6-oxohepta-1,3-dien-4-yl]boronic acid has a molecular weight of 196.05 g/mol, XLogP of 1.28, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;[(3Z)-5-methylidene-6-oxohepta-1,3-dien-4-yl]boronic acid is sourced from PubChem (CID 162724442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).