1-[butyl-(5-methoxy-3-methylpentoxy)phosphoryl]oxyheptane

C18H39O4P — CID 91716270

IUPAC1-[butyl-(5-methoxy-3-methylpentoxy)phosphoryl]oxyheptane
SMILESCCCCCCCOP(=O)(CCCC)OCCC(C)CCOC
InChIInChI=1S/C18H39O4P/c1-5-7-9-10-11-14-21-23(19,17-8-6-2)22-16-13-18(3)12-15-20-4/h18H,5-17H2,1-4H3
InChIKeyKGZBGAAAEHQBIF-UHFFFAOYSA-N
MW350.48 g/mol
LogP6.05
Rot. Bonds17

About 1-[butyl-(5-methoxy-3-methylpentoxy)phosphoryl]oxyheptane

1-[butyl-(5-methoxy-3-methylpentoxy)phosphoryl]oxyheptane (PubChem CID 91716270) has the molecular formula C18H39O4P and a molecular weight of 350.48 g/mol. Its IUPAC name is 1-[butyl-(5-methoxy-3-methylpentoxy)phosphoryl]oxyheptane.

Molecular Properties

Compound Name1-[butyl-(5-methoxy-3-methylpentoxy)phosphoryl]oxyheptane
PubChem CID91716270
Molecular FormulaC18H39O4P
Molecular Weight350.48 g/mol
Exact Mass350.26
IUPAC Name1-[butyl-(5-methoxy-3-methylpentoxy)phosphoryl]oxyheptane
SMILESCCCCCCCOP(=O)(CCCC)OCCC(C)CCOC
InChIInChI=1S/C18H39O4P/c1-5-7-9-10-11-14-21-23(19,17-8-6-2)22-16-13-18(3)12-15-20-4/h18H,5-17H2,1-4H3
InChIKeyKGZBGAAAEHQBIF-UHFFFAOYSA-N
XLogP6.05
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.48
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[butyl-(5-methoxy-3-methylpentoxy)phosphoryl]oxyheptane with MolForge

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

Launch Full Analysis

Related Compounds

1-[butyl(hexoxy)phosphoryl]oxyoctadecane
CID 91716589
1-[butyl(pentoxy)phosphoryl]oxypentadecane
CID 91716553
1-[butyl(hexoxy)phosphoryl]oxyhexadecane
CID 91716578
1-[butyl-(4-methoxy-2-methylbutoxy)phosphoryl]oxy-4-methoxy-2-methylbutane
CID 91701478
1-[butoxy(butyl)phosphoryl]oxyheptane
CID 88847148
3-di(tetradecoxy)phosphorylpropyl-trimethylphosphanium
CID 10580713
1-dioctoxyphosphoryldecane
CID 141369437
1-dihexoxyphosphoryltetradecane
CID 151638840
1-didecoxyphosphoryltetradecane
CID 151616748
1-diheptoxyphosphoryloctadecane
CID 153322672
1-[butyl(2-methylpropoxy)phosphoryl]oxydodecane
CID 91716241
1-[butyl(2-methylpropoxy)phosphoryl]oxyoctadecane
CID 91716506

Frequently Asked Questions

What is the IUPAC name of 1-[butyl-(5-methoxy-3-methylpentoxy)phosphoryl]oxyheptane?
The IUPAC name of 1-[butyl-(5-methoxy-3-methylpentoxy)phosphoryl]oxyheptane (CID 91716270) is 1-[butyl-(5-methoxy-3-methylpentoxy)phosphoryl]oxyheptane.
What is the SMILES notation for 1-[butyl-(5-methoxy-3-methylpentoxy)phosphoryl]oxyheptane?
The canonical SMILES for 1-[butyl-(5-methoxy-3-methylpentoxy)phosphoryl]oxyheptane is CCCCCCCOP(=O)(CCCC)OCCC(C)CCOC.
What is the InChIKey of 1-[butyl-(5-methoxy-3-methylpentoxy)phosphoryl]oxyheptane?
The InChIKey is KGZBGAAAEHQBIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H39O4P/c1-5-7-9-10-11-14-21-23(19,17-8-6-2)22-16-13-18(3)12-15-20-4/h18H,5-17H2,1-4H3.
What are the key properties of 1-[butyl-(5-methoxy-3-methylpentoxy)phosphoryl]oxyheptane?
1-[butyl-(5-methoxy-3-methylpentoxy)phosphoryl]oxyheptane has a molecular weight of 350.48 g/mol, XLogP of 6.05, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[butyl-(5-methoxy-3-methylpentoxy)phosphoryl]oxyheptane is sourced from PubChem (CID 91716270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).