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

C16H35O3P — CID 91716502

IUPAC3-[[butoxy(butyl)phosphoryl]oxymethyl]heptane
SMILESCCCCOP(=O)(CCCC)OCC(CC)CCCC
InChIInChI=1S/C16H35O3P/c1-5-9-12-16(8-4)15-19-20(17,14-11-7-3)18-13-10-6-2/h16H,5-15H2,1-4H3
InChIKeyWUQLSRVYRCUROE-UHFFFAOYSA-N
MW306.43 g/mol
LogP6.03
Rot. Bonds14

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

3-[[butoxy(butyl)phosphoryl]oxymethyl]heptane (PubChem CID 91716502) has the molecular formula C16H35O3P and a molecular weight of 306.43 g/mol. Its IUPAC name is 3-[[butoxy(butyl)phosphoryl]oxymethyl]heptane.

Molecular Properties

Compound Name3-[[butoxy(butyl)phosphoryl]oxymethyl]heptane
PubChem CID91716502
Molecular FormulaC16H35O3P
Molecular Weight306.43 g/mol
Exact Mass306.23
IUPAC Name3-[[butoxy(butyl)phosphoryl]oxymethyl]heptane
SMILESCCCCOP(=O)(CCCC)OCC(CC)CCCC
InChIInChI=1S/C16H35O3P/c1-5-9-12-16(8-4)15-19-20(17,14-11-7-3)18-13-10-6-2/h16H,5-15H2,1-4H3
InChIKeyWUQLSRVYRCUROE-UHFFFAOYSA-N
XLogP6.03
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.43
LogP ≤ 56.03
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-[[butoxy(butyl)phosphoryl]oxymethyl]heptane?
The IUPAC name of 3-[[butoxy(butyl)phosphoryl]oxymethyl]heptane (CID 91716502) is 3-[[butoxy(butyl)phosphoryl]oxymethyl]heptane.
What is the SMILES notation for 3-[[butoxy(butyl)phosphoryl]oxymethyl]heptane?
The canonical SMILES for 3-[[butoxy(butyl)phosphoryl]oxymethyl]heptane is CCCCOP(=O)(CCCC)OCC(CC)CCCC.
What is the InChIKey of 3-[[butoxy(butyl)phosphoryl]oxymethyl]heptane?
The InChIKey is WUQLSRVYRCUROE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H35O3P/c1-5-9-12-16(8-4)15-19-20(17,14-11-7-3)18-13-10-6-2/h16H,5-15H2,1-4H3.
What are the key properties of 3-[[butoxy(butyl)phosphoryl]oxymethyl]heptane?
3-[[butoxy(butyl)phosphoryl]oxymethyl]heptane has a molecular weight of 306.43 g/mol, XLogP of 6.03, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[butoxy(butyl)phosphoryl]oxymethyl]heptane is sourced from PubChem (CID 91716502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).