copper;(Z)-octadec-9-en-1-amine;pentane-2,4-dione

C23H45CuNO2 — CID 174907520

IUPACcopper;(Z)-octadec-9-en-1-amine;pentane-2,4-dione
SMILESCC(=O)CC(C)=O.CCCCCCCC/C=C\CCCCCCCCN.[Cu]
InChIInChI=1S/C18H37N.C5H8O2.Cu/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19;1-4(6)3-5(2)7;/h9-10H,2-8,11-19H2,1H3;3H2,1-2H3;/b10-9-;;
InChIKeyZHGFCTKCWSPYDY-XXAVUKJNSA-N
MW431.16 g/mol
LogP6.53
Rot. Bonds17

About copper;(Z)-octadec-9-en-1-amine;pentane-2,4-dione

copper;(Z)-octadec-9-en-1-amine;pentane-2,4-dione (PubChem CID 174907520) has the molecular formula C23H45CuNO2 and a molecular weight of 431.16 g/mol. Its IUPAC name is copper;(Z)-octadec-9-en-1-amine;pentane-2,4-dione.

Molecular Properties

Compound Namecopper;(Z)-octadec-9-en-1-amine;pentane-2,4-dione
PubChem CID174907520
Molecular FormulaC23H45CuNO2
Molecular Weight431.16 g/mol
Exact Mass430.27
IUPAC Namecopper;(Z)-octadec-9-en-1-amine;pentane-2,4-dione
SMILESCC(=O)CC(C)=O.CCCCCCCC/C=C\CCCCCCCCN.[Cu]
InChIInChI=1S/C18H37N.C5H8O2.Cu/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19;1-4(6)3-5(2)7;/h9-10H,2-8,11-19H2,1H3;3H2,1-2H3;/b10-9-;;
InChIKeyZHGFCTKCWSPYDY-XXAVUKJNSA-N
XLogP6.53
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.16
LogP ≤ 56.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(Z)-triacont-9-en-1-amine
CID 139626552
(Z)-hexacos-9-en-1-amine
CID 139899136
(9Z,27Z)-hexatriaconta-9,27-dien-1-amine
CID 150821100
(Z)-tetradec-7-en-1-amine
CID 10680019
hexatriacont-9-en-1-amine
CID 154086335
octadec-9-en-1-amine
CID 8219
henicos-9-en-1-amine
CID 154097370
hexacos-7-en-1-amine
CID 54386716
alumane;(Z)-octadec-9-en-1-amine
CID 175454084
(Z)-octadec-9-enoic acid;tetradecan-1-amine
CID 173122543
dodecan-1-amine;octadec-9-enoic acid
CID 71446756
hexadecanoic acid;octadec-9-en-1-amine
CID 74935183

Frequently Asked Questions

What is the IUPAC name of copper;(Z)-octadec-9-en-1-amine;pentane-2,4-dione?
The IUPAC name of copper;(Z)-octadec-9-en-1-amine;pentane-2,4-dione (CID 174907520) is copper;(Z)-octadec-9-en-1-amine;pentane-2,4-dione.
What is the SMILES notation for copper;(Z)-octadec-9-en-1-amine;pentane-2,4-dione?
The canonical SMILES for copper;(Z)-octadec-9-en-1-amine;pentane-2,4-dione is CC(=O)CC(C)=O.CCCCCCCC/C=C\CCCCCCCCN.[Cu].
What is the InChIKey of copper;(Z)-octadec-9-en-1-amine;pentane-2,4-dione?
The InChIKey is ZHGFCTKCWSPYDY-XXAVUKJNSA-N. The full InChI is InChI=1S/C18H37N.C5H8O2.Cu/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19;1-4(6)3-5(2)7;/h9-10H,2-8,11-19H2,1H3;3H2,1-2H3;/b10-9-;;.
What are the key properties of copper;(Z)-octadec-9-en-1-amine;pentane-2,4-dione?
copper;(Z)-octadec-9-en-1-amine;pentane-2,4-dione has a molecular weight of 431.16 g/mol, XLogP of 6.53, 17 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for copper;(Z)-octadec-9-en-1-amine;pentane-2,4-dione is sourced from PubChem (CID 174907520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).