[(Z)-1-carboxy-4-(2,6,6-trimethylcyclohexen-1-yl)but-1-en-2-yl]oxy-diethoxyphosphanium

C18H32O5P+ — CID 173310102

About [(Z)-1-carboxy-4-(2,6,6-trimethylcyclohexen-1-yl)but-1-en-2-yl]oxy-diethoxyphosphanium

[(Z)-1-carboxy-4-(2,6,6-trimethylcyclohexen-1-yl)but-1-en-2-yl]oxy-diethoxyphosphanium (PubChem CID 173310102) has the molecular formula C18H32O5P+ and a molecular weight of 359.42 g/mol. Its IUPAC name is [(Z)-1-carboxy-4-(2,6,6-trimethylcyclohexen-1-yl)but-1-en-2-yl]oxy-diethoxyphosphanium.

Molecular Properties

• Compound Name: [(Z)-1-carboxy-4-(2,6,6-trimethylcyclohexen-1-yl)but-1-en-2-yl]oxy-diethoxyphosphanium
• PubChem CID: 173310102
• Molecular Formula: C18H32O5P+
• Molecular Weight: 359.42 g/mol
• Exact Mass: 359.20
• IUPAC Name: [(Z)-1-carboxy-4-(2,6,6-trimethylcyclohexen-1-yl)but-1-en-2-yl]oxy-diethoxyphosphanium
• SMILES: CCO[PH+](OCC)O/C(=C\C(=O)O)CCC1=C(C)CCCC1(C)C
• InChI: InChI=1S/C18H31O5P/c1-6-21-24(22-7-2)23-15(13-17(19)20)10-11-16-14(3)9-8-12-18(16,4)5/h13,24H,6-12H2,1-5H3/p+1/b15-13-
• InChIKey: KZRYQLNHMKONNH-SQFISAMPSA-O
• XLogP: 5.31
• TPSA: 64.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	359.42
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(Z)-1-carboxy-4-(2,6,6-trimethylcyclohexen-1-yl)but-1-en-2-yl]oxy-diethoxyphosphanium?

The IUPAC name of [(Z)-1-carboxy-4-(2,6,6-trimethylcyclohexen-1-yl)but-1-en-2-yl]oxy-diethoxyphosphanium (CID 173310102) is [(Z)-1-carboxy-4-(2,6,6-trimethylcyclohexen-1-yl)but-1-en-2-yl]oxy-diethoxyphosphanium.

What is the SMILES notation for [(Z)-1-carboxy-4-(2,6,6-trimethylcyclohexen-1-yl)but-1-en-2-yl]oxy-diethoxyphosphanium?

The canonical SMILES for [(Z)-1-carboxy-4-(2,6,6-trimethylcyclohexen-1-yl)but-1-en-2-yl]oxy-diethoxyphosphanium is CCO[PH+](OCC)O/C(=C\C(=O)O)CCC1=C(C)CCCC1(C)C.

What is the InChIKey of [(Z)-1-carboxy-4-(2,6,6-trimethylcyclohexen-1-yl)but-1-en-2-yl]oxy-diethoxyphosphanium?

The InChIKey is KZRYQLNHMKONNH-SQFISAMPSA-O. The full InChI is InChI=1S/C18H31O5P/c1-6-21-24(22-7-2)23-15(13-17(19)20)10-11-16-14(3)9-8-12-18(16,4)5/h13,24H,6-12H2,1-5H3/p+1/b15-13-.

What are the key properties of [(Z)-1-carboxy-4-(2,6,6-trimethylcyclohexen-1-yl)but-1-en-2-yl]oxy-diethoxyphosphanium?

[(Z)-1-carboxy-4-(2,6,6-trimethylcyclohexen-1-yl)but-1-en-2-yl]oxy-diethoxyphosphanium has a molecular weight of 359.42 g/mol, XLogP of 5.31, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(Z)-1-carboxy-4-(2,6,6-trimethylcyclohexen-1-yl)but-1-en-2-yl]oxy-diethoxyphosphanium is sourced from PubChem (CID 173310102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).