zinc;hept-2-enoic acid;oxygen(2-)

C7H12O3Zn — CID 160568459

IUPACzinc;hept-2-enoic acid;oxygen(2-)
SMILESCCCCC=CC(=O)O.[O-2].[Zn+2]
InChIInChI=1S/C7H12O2.O.Zn/c1-2-3-4-5-6-7(8)9;;/h5-6H,2-4H2,1H3,(H,8,9);;/q;-2;+2
InChIKeyJPQXPEVWJACVBR-UHFFFAOYSA-N
MW209.56 g/mol
LogP1.70
Rot. Bonds4

About zinc;hept-2-enoic acid;oxygen(2-)

zinc;hept-2-enoic acid;oxygen(2-) (PubChem CID 160568459) has the molecular formula C7H12O3Zn and a molecular weight of 209.56 g/mol. Its IUPAC name is zinc;hept-2-enoic acid;oxygen(2-).

Molecular Properties

Compound Namezinc;hept-2-enoic acid;oxygen(2-)
PubChem CID160568459
Molecular FormulaC7H12O3Zn
Molecular Weight209.56 g/mol
Exact Mass208.01
IUPAC Namezinc;hept-2-enoic acid;oxygen(2-)
SMILESCCCCC=CC(=O)O.[O-2].[Zn+2]
InChIInChI=1S/C7H12O2.O.Zn/c1-2-3-4-5-6-7(8)9;;/h5-6H,2-4H2,1H3,(H,8,9);;/q;-2;+2
InChIKeyJPQXPEVWJACVBR-UHFFFAOYSA-N
XLogP1.70
TPSA65.80 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.56
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

CID 158204021
CID 158204021
(2E,6E,10E,14E,18E)-tricosa-2,6,10,14,18-pentaenoic acid
CID 21286858
cyclopentane;(E)-hept-2-enoic acid
CID 66887361
(Z)-oct-2-enoic acid
CID 5282713
undec-2-enoic acid
CID 519180
iron;(E)-oct-2-enoic acid
CID 89456364
(E)-oct-2-enoic acid;zirconium
CID 89456417
octadeca-2,11,13-trienoic acid
CID 173322272
bis(heptadec-2-enoic acid);zinc
CID 172555643
icosa-2,11-dienoic acid
CID 54537818
(2Z,5Z,8Z,11Z)-hexadeca-2,5,8,11-tetraenoic acid
CID 131839761
icosa-2,12-dienoic acid
CID 174301675

Frequently Asked Questions

What is the IUPAC name of zinc;hept-2-enoic acid;oxygen(2-)?
The IUPAC name of zinc;hept-2-enoic acid;oxygen(2-) (CID 160568459) is zinc;hept-2-enoic acid;oxygen(2-).
What is the SMILES notation for zinc;hept-2-enoic acid;oxygen(2-)?
The canonical SMILES for zinc;hept-2-enoic acid;oxygen(2-) is CCCCC=CC(=O)O.[O-2].[Zn+2].
What is the InChIKey of zinc;hept-2-enoic acid;oxygen(2-)?
The InChIKey is JPQXPEVWJACVBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O2.O.Zn/c1-2-3-4-5-6-7(8)9;;/h5-6H,2-4H2,1H3,(H,8,9);;/q;-2;+2.
What are the key properties of zinc;hept-2-enoic acid;oxygen(2-)?
zinc;hept-2-enoic acid;oxygen(2-) has a molecular weight of 209.56 g/mol, XLogP of 1.70, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for zinc;hept-2-enoic acid;oxygen(2-) is sourced from PubChem (CID 160568459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).