copper(1+);methyl prop-2-enoate;(Z)-octadec-9-enoate

C22H39CuO4 — CID 174858788

IUPACcopper(1+);methyl prop-2-enoate;(Z)-octadec-9-enoate
SMILESC=CC(=O)OC.CCCCCCCC/C=C\CCCCCCCC(=O)[O-].[Cu+]
InChIInChI=1S/C18H34O2.C4H6O2.Cu/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-3-4(5)6-2;/h9-10H,2-8,11-17H2,1H3,(H,19,20);3H,1H2,2H3;/q;;+1/p-1/b10-9-;;
InChIKeyJDIWXQFEUWYUTF-XXAVUKJNSA-M
MW431.10 g/mol
LogP5.12
Rot. Bonds16

About copper(1+);methyl prop-2-enoate;(Z)-octadec-9-enoate

copper(1+);methyl prop-2-enoate;(Z)-octadec-9-enoate (PubChem CID 174858788) has the molecular formula C22H39CuO4 and a molecular weight of 431.10 g/mol. Its IUPAC name is copper(1+);methyl prop-2-enoate;(Z)-octadec-9-enoate.

Molecular Properties

Compound Namecopper(1+);methyl prop-2-enoate;(Z)-octadec-9-enoate
PubChem CID174858788
Molecular FormulaC22H39CuO4
Molecular Weight431.10 g/mol
Exact Mass430.21
IUPAC Namecopper(1+);methyl prop-2-enoate;(Z)-octadec-9-enoate
SMILESC=CC(=O)OC.CCCCCCCC/C=C\CCCCCCCC(=O)[O-].[Cu+]
InChIInChI=1S/C18H34O2.C4H6O2.Cu/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-3-4(5)6-2;/h9-10H,2-8,11-17H2,1H3,(H,19,20);3H,1H2,2H3;/q;;+1/p-1/b10-9-;;
InChIKeyJDIWXQFEUWYUTF-XXAVUKJNSA-M
XLogP5.12
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.10
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 101282633
CID 101282633
hexakis((Z)-octadec-9-enoate);uranium
CID 173422763
(E)-triacont-15-enoate
CID 59800253
tris((Z)-icos-11-enoate);neodymium(3+)
CID 175691985
cobalt(2+);(Z)-octadec-9-enoate
CID 20839514
tris((Z)-icos-9-enoate);scandium(3+)
CID 175691845
holmium(3+);tris((Z)-octadec-9-enoate)
CID 173065426
copper bis((Z)-octadec-11-enoate)
CID 175691872
copper bis((Z)-octadec-9-enoate)
CID 6436661
erbium(3+);tris((Z)-octadec-11-enoate)
CID 175691885
potassium (E)-(1,2,3,7,8-13C5)octadec-9-enoate
CID 71309848
tris((Z)-icos-9-enoate);indium(3+)
CID 175691542

Frequently Asked Questions

What is the IUPAC name of copper(1+);methyl prop-2-enoate;(Z)-octadec-9-enoate?
The IUPAC name of copper(1+);methyl prop-2-enoate;(Z)-octadec-9-enoate (CID 174858788) is copper(1+);methyl prop-2-enoate;(Z)-octadec-9-enoate.
What is the SMILES notation for copper(1+);methyl prop-2-enoate;(Z)-octadec-9-enoate?
The canonical SMILES for copper(1+);methyl prop-2-enoate;(Z)-octadec-9-enoate is C=CC(=O)OC.CCCCCCCC/C=C\CCCCCCCC(=O)[O-].[Cu+].
What is the InChIKey of copper(1+);methyl prop-2-enoate;(Z)-octadec-9-enoate?
The InChIKey is JDIWXQFEUWYUTF-XXAVUKJNSA-M. The full InChI is InChI=1S/C18H34O2.C4H6O2.Cu/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-3-4(5)6-2;/h9-10H,2-8,11-17H2,1H3,(H,19,20);3H,1H2,2H3;/q;;+1/p-1/b10-9-;;.
What are the key properties of copper(1+);methyl prop-2-enoate;(Z)-octadec-9-enoate?
copper(1+);methyl prop-2-enoate;(Z)-octadec-9-enoate has a molecular weight of 431.10 g/mol, XLogP of 5.12, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for copper(1+);methyl prop-2-enoate;(Z)-octadec-9-enoate is sourced from PubChem (CID 174858788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).