butan-2-yloxy(4-diethoxyphosphorylhepta-1,6-diyn-4-yl)phosphinic acid

C15H26O6P2 — CID 75530029

IUPACbutan-2-yloxy(4-diethoxyphosphorylhepta-1,6-diyn-4-yl)phosphinic acid
SMILESC#CCC(CC#C)(P(=O)(O)OC(C)CC)P(=O)(OCC)OCC
InChIInChI=1S/C15H26O6P2/c1-7-12-15(13-8-2,22(16,17)21-14(6)9-3)23(18,19-10-4)20-11-5/h1-2,14H,9-13H2,3-6H3,(H,16,17)
InChIKeyDQIMJAJWMSYHRJ-UHFFFAOYSA-N
MW364.32 g/mol
LogP4.00
Rot. Bonds11

About butan-2-yloxy(4-diethoxyphosphorylhepta-1,6-diyn-4-yl)phosphinic acid

butan-2-yloxy(4-diethoxyphosphorylhepta-1,6-diyn-4-yl)phosphinic acid (PubChem CID 75530029) has the molecular formula C15H26O6P2 and a molecular weight of 364.32 g/mol. Its IUPAC name is butan-2-yloxy(4-diethoxyphosphorylhepta-1,6-diyn-4-yl)phosphinic acid.

Molecular Properties

Compound Namebutan-2-yloxy(4-diethoxyphosphorylhepta-1,6-diyn-4-yl)phosphinic acid
PubChem CID75530029
Molecular FormulaC15H26O6P2
Molecular Weight364.32 g/mol
Exact Mass364.12
IUPAC Namebutan-2-yloxy(4-diethoxyphosphorylhepta-1,6-diyn-4-yl)phosphinic acid
SMILESC#CCC(CC#C)(P(=O)(O)OC(C)CC)P(=O)(OCC)OCC
InChIInChI=1S/C15H26O6P2/c1-7-12-15(13-8-2,22(16,17)21-14(6)9-3)23(18,19-10-4)20-11-5/h1-2,14H,9-13H2,3-6H3,(H,16,17)
InChIKeyDQIMJAJWMSYHRJ-UHFFFAOYSA-N
XLogP4.00
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.32
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze butan-2-yloxy(4-diethoxyphosphorylhepta-1,6-diyn-4-yl)phosphinic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of butan-2-yloxy(4-diethoxyphosphorylhepta-1,6-diyn-4-yl)phosphinic acid?
The IUPAC name of butan-2-yloxy(4-diethoxyphosphorylhepta-1,6-diyn-4-yl)phosphinic acid (CID 75530029) is butan-2-yloxy(4-diethoxyphosphorylhepta-1,6-diyn-4-yl)phosphinic acid.
What is the SMILES notation for butan-2-yloxy(4-diethoxyphosphorylhepta-1,6-diyn-4-yl)phosphinic acid?
The canonical SMILES for butan-2-yloxy(4-diethoxyphosphorylhepta-1,6-diyn-4-yl)phosphinic acid is C#CCC(CC#C)(P(=O)(O)OC(C)CC)P(=O)(OCC)OCC.
What is the InChIKey of butan-2-yloxy(4-diethoxyphosphorylhepta-1,6-diyn-4-yl)phosphinic acid?
The InChIKey is DQIMJAJWMSYHRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O6P2/c1-7-12-15(13-8-2,22(16,17)21-14(6)9-3)23(18,19-10-4)20-11-5/h1-2,14H,9-13H2,3-6H3,(H,16,17).
What are the key properties of butan-2-yloxy(4-diethoxyphosphorylhepta-1,6-diyn-4-yl)phosphinic acid?
butan-2-yloxy(4-diethoxyphosphorylhepta-1,6-diyn-4-yl)phosphinic acid has a molecular weight of 364.32 g/mol, XLogP of 4.00, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yloxy(4-diethoxyphosphorylhepta-1,6-diyn-4-yl)phosphinic acid is sourced from PubChem (CID 75530029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).