3-[[butyl(pentoxy)phosphoryl]oxymethyl]heptane

C17H37O3P — CID 91716558

IUPAC3-[[butyl(pentoxy)phosphoryl]oxymethyl]heptane
SMILESCCCCCOP(=O)(CCCC)OCC(CC)CCCC
InChIInChI=1S/C17H37O3P/c1-5-9-12-14-19-21(18,15-11-7-3)20-16-17(8-4)13-10-6-2/h17H,5-16H2,1-4H3
InChIKeyYKTMZSOZXQPQSZ-UHFFFAOYSA-N
MW320.45 g/mol
LogP6.42
Rot. Bonds15

About 3-[[butyl(pentoxy)phosphoryl]oxymethyl]heptane

3-[[butyl(pentoxy)phosphoryl]oxymethyl]heptane (PubChem CID 91716558) has the molecular formula C17H37O3P and a molecular weight of 320.45 g/mol. Its IUPAC name is 3-[[butyl(pentoxy)phosphoryl]oxymethyl]heptane.

Molecular Properties

Compound Name3-[[butyl(pentoxy)phosphoryl]oxymethyl]heptane
PubChem CID91716558
Molecular FormulaC17H37O3P
Molecular Weight320.45 g/mol
Exact Mass320.25
IUPAC Name3-[[butyl(pentoxy)phosphoryl]oxymethyl]heptane
SMILESCCCCCOP(=O)(CCCC)OCC(CC)CCCC
InChIInChI=1S/C17H37O3P/c1-5-9-12-14-19-21(18,15-11-7-3)20-16-17(8-4)13-10-6-2/h17H,5-16H2,1-4H3
InChIKeyYKTMZSOZXQPQSZ-UHFFFAOYSA-N
XLogP6.42
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.45
LogP ≤ 56.42
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[butyl(pentoxy)phosphoryl]oxymethyl]heptane?
The IUPAC name of 3-[[butyl(pentoxy)phosphoryl]oxymethyl]heptane (CID 91716558) is 3-[[butyl(pentoxy)phosphoryl]oxymethyl]heptane.
What is the SMILES notation for 3-[[butyl(pentoxy)phosphoryl]oxymethyl]heptane?
The canonical SMILES for 3-[[butyl(pentoxy)phosphoryl]oxymethyl]heptane is CCCCCOP(=O)(CCCC)OCC(CC)CCCC.
What is the InChIKey of 3-[[butyl(pentoxy)phosphoryl]oxymethyl]heptane?
The InChIKey is YKTMZSOZXQPQSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H37O3P/c1-5-9-12-14-19-21(18,15-11-7-3)20-16-17(8-4)13-10-6-2/h17H,5-16H2,1-4H3.
What are the key properties of 3-[[butyl(pentoxy)phosphoryl]oxymethyl]heptane?
3-[[butyl(pentoxy)phosphoryl]oxymethyl]heptane has a molecular weight of 320.45 g/mol, XLogP of 6.42, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[butyl(pentoxy)phosphoryl]oxymethyl]heptane is sourced from PubChem (CID 91716558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).