ethyl 3-[[3-[(3-ethoxy-3-oxopropyl)-methoxyphosphoryl]oxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenoxy]-methoxyphosphoryl]propanoate

C30H48O10P2 — CID 155575858

About ethyl 3-[[3-[(3-ethoxy-3-oxopropyl)-methoxyphosphoryl]oxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenoxy]-methoxyphosphoryl]propanoate

ethyl 3-[[3-[(3-ethoxy-3-oxopropyl)-methoxyphosphoryl]oxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenoxy]-methoxyphosphoryl]propanoate (PubChem CID 155575858) has the molecular formula C30H48O10P2 and a molecular weight of 630.65 g/mol. Its IUPAC name is ethyl 3-[[3-[(3-ethoxy-3-oxopropyl)-methoxyphosphoryl]oxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenoxy]-methoxyphosphoryl]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[[3-[(3-ethoxy-3-oxopropyl)-methoxyphosphoryl]oxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenoxy]-methoxyphosphoryl]propanoate
• PubChem CID: 155575858
• Molecular Formula: C30H48O10P2
• Molecular Weight: 630.65 g/mol
• Exact Mass: 630.27
• IUPAC Name: ethyl 3-[[3-[(3-ethoxy-3-oxopropyl)-methoxyphosphoryl]oxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenoxy]-methoxyphosphoryl]propanoate
• SMILES: CCCCCc1cc(OP(=O)(CCC(=O)OCC)OC)c(C2C=C(C)CCC2)c(OP(=O)(CCC(=O)OCC)OC)c1
• InChI: InChI=1S/C30H48O10P2/c1-7-10-11-14-24-21-26(39-41(33,35-5)18-16-28(31)37-8-2)30(25-15-12-13-23(4)20-25)27(22-24)40-42(34,36-6)19-17-29(32)38-9-3/h20-22,25H,7-19H2,1-6H3
• InChIKey: HCJKZNHDNLCWHH-UHFFFAOYSA-N
• XLogP: 7.98
• TPSA: 123.66 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.65
LogP ≤ 5	7.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[3-[(3-ethoxy-3-oxopropyl)-methoxyphosphoryl]oxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenoxy]-methoxyphosphoryl]propanoate?

The IUPAC name of ethyl 3-[[3-[(3-ethoxy-3-oxopropyl)-methoxyphosphoryl]oxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenoxy]-methoxyphosphoryl]propanoate (CID 155575858) is ethyl 3-[[3-[(3-ethoxy-3-oxopropyl)-methoxyphosphoryl]oxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenoxy]-methoxyphosphoryl]propanoate.

What is the SMILES notation for ethyl 3-[[3-[(3-ethoxy-3-oxopropyl)-methoxyphosphoryl]oxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenoxy]-methoxyphosphoryl]propanoate?

The canonical SMILES for ethyl 3-[[3-[(3-ethoxy-3-oxopropyl)-methoxyphosphoryl]oxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenoxy]-methoxyphosphoryl]propanoate is CCCCCc1cc(OP(=O)(CCC(=O)OCC)OC)c(C2C=C(C)CCC2)c(OP(=O)(CCC(=O)OCC)OC)c1.

What is the InChIKey of ethyl 3-[[3-[(3-ethoxy-3-oxopropyl)-methoxyphosphoryl]oxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenoxy]-methoxyphosphoryl]propanoate?

The InChIKey is HCJKZNHDNLCWHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H48O10P2/c1-7-10-11-14-24-21-26(39-41(33,35-5)18-16-28(31)37-8-2)30(25-15-12-13-23(4)20-25)27(22-24)40-42(34,36-6)19-17-29(32)38-9-3/h20-22,25H,7-19H2,1-6H3.

What are the key properties of ethyl 3-[[3-[(3-ethoxy-3-oxopropyl)-methoxyphosphoryl]oxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenoxy]-methoxyphosphoryl]propanoate?

ethyl 3-[[3-[(3-ethoxy-3-oxopropyl)-methoxyphosphoryl]oxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenoxy]-methoxyphosphoryl]propanoate has a molecular weight of 630.65 g/mol, XLogP of 7.98, 19 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[[3-[(3-ethoxy-3-oxopropyl)-methoxyphosphoryl]oxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenoxy]-methoxyphosphoryl]propanoate is sourced from PubChem (CID 155575858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).