1-[butyl(but-3-yn-2-yloxy)phosphoryl]oxy-4-methylpentane

C14H27O3P — CID 91716186

IUPAC1-[butyl(but-3-yn-2-yloxy)phosphoryl]oxy-4-methylpentane
SMILESC#CC(C)OP(=O)(CCCC)OCCCC(C)C
InChIInChI=1S/C14H27O3P/c1-6-8-12-18(15,17-14(5)7-2)16-11-9-10-13(3)4/h2,13-14H,6,8-12H2,1,3-5H3
InChIKeyCTXKLOPIGUTMNB-UHFFFAOYSA-N
MW274.34 g/mol
LogP4.47
Rot. Bonds10

About 1-[butyl(but-3-yn-2-yloxy)phosphoryl]oxy-4-methylpentane

1-[butyl(but-3-yn-2-yloxy)phosphoryl]oxy-4-methylpentane (PubChem CID 91716186) has the molecular formula C14H27O3P and a molecular weight of 274.34 g/mol. Its IUPAC name is 1-[butyl(but-3-yn-2-yloxy)phosphoryl]oxy-4-methylpentane.

Molecular Properties

Compound Name1-[butyl(but-3-yn-2-yloxy)phosphoryl]oxy-4-methylpentane
PubChem CID91716186
Molecular FormulaC14H27O3P
Molecular Weight274.34 g/mol
Exact Mass274.17
IUPAC Name1-[butyl(but-3-yn-2-yloxy)phosphoryl]oxy-4-methylpentane
SMILESC#CC(C)OP(=O)(CCCC)OCCCC(C)C
InChIInChI=1S/C14H27O3P/c1-6-8-12-18(15,17-14(5)7-2)16-11-9-10-13(3)4/h2,13-14H,6,8-12H2,1,3-5H3
InChIKeyCTXKLOPIGUTMNB-UHFFFAOYSA-N
XLogP4.47
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.34
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[butyl(but-3-yn-2-yloxy)phosphoryl]oxy-4-methylpentane 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 1-[butyl(but-3-yn-2-yloxy)phosphoryl]oxy-4-methylpentane?
The IUPAC name of 1-[butyl(but-3-yn-2-yloxy)phosphoryl]oxy-4-methylpentane (CID 91716186) is 1-[butyl(but-3-yn-2-yloxy)phosphoryl]oxy-4-methylpentane.
What is the SMILES notation for 1-[butyl(but-3-yn-2-yloxy)phosphoryl]oxy-4-methylpentane?
The canonical SMILES for 1-[butyl(but-3-yn-2-yloxy)phosphoryl]oxy-4-methylpentane is C#CC(C)OP(=O)(CCCC)OCCCC(C)C.
What is the InChIKey of 1-[butyl(but-3-yn-2-yloxy)phosphoryl]oxy-4-methylpentane?
The InChIKey is CTXKLOPIGUTMNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27O3P/c1-6-8-12-18(15,17-14(5)7-2)16-11-9-10-13(3)4/h2,13-14H,6,8-12H2,1,3-5H3.
What are the key properties of 1-[butyl(but-3-yn-2-yloxy)phosphoryl]oxy-4-methylpentane?
1-[butyl(but-3-yn-2-yloxy)phosphoryl]oxy-4-methylpentane has a molecular weight of 274.34 g/mol, XLogP of 4.47, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[butyl(but-3-yn-2-yloxy)phosphoryl]oxy-4-methylpentane is sourced from PubChem (CID 91716186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).