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

C18H39O3P — CID 91716579

IUPAC3-[[butyl(hexoxy)phosphoryl]oxymethyl]heptane
SMILESCCCCCCOP(=O)(CCCC)OCC(CC)CCCC
InChIInChI=1S/C18H39O3P/c1-5-9-12-13-15-20-22(19,16-11-7-3)21-17-18(8-4)14-10-6-2/h18H,5-17H2,1-4H3
InChIKeyNVZBNYFDLKLZGP-UHFFFAOYSA-N
MW334.48 g/mol
LogP6.81
Rot. Bonds16

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

3-[[butyl(hexoxy)phosphoryl]oxymethyl]heptane (PubChem CID 91716579) has the molecular formula C18H39O3P and a molecular weight of 334.48 g/mol. Its IUPAC name is 3-[[butyl(hexoxy)phosphoryl]oxymethyl]heptane.

Molecular Properties

Compound Name3-[[butyl(hexoxy)phosphoryl]oxymethyl]heptane
PubChem CID91716579
Molecular FormulaC18H39O3P
Molecular Weight334.48 g/mol
Exact Mass334.26
IUPAC Name3-[[butyl(hexoxy)phosphoryl]oxymethyl]heptane
SMILESCCCCCCOP(=O)(CCCC)OCC(CC)CCCC
InChIInChI=1S/C18H39O3P/c1-5-9-12-13-15-20-22(19,16-11-7-3)21-17-18(8-4)14-10-6-2/h18H,5-17H2,1-4H3
InChIKeyNVZBNYFDLKLZGP-UHFFFAOYSA-N
XLogP6.81
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.48
LogP ≤ 56.81
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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Related Compounds

Tris(2-ethylhexyl) phosphate
CID 6537
Bis(2-ethylhexyl) phosphate
CID 9275
2-Ethylhexyl dihydrogen phosphate
CID 14050
Bis(2-ethylhexyl) hydrogen phosphite
CID 6327514
Tris(2-ethylhexyl) phosphite
CID 9320
Bis(2-ethylhexyl) 2-ethylhexylphosphonate
CID 78952
Bis(2-ethylhexyl) phosphorodithioate
CID 22062
2-Ethylhexyl phosphonic acid mono-2-ethylhexyl ester
CID 85771
Phosphonic acid, diisotridecyl ester
CID 6335864
Bis(2-ethylhexyl) sodium phosphate
CID 23683737
phosphoric acid, 2-ethylhexyl ester, zinc salt
CID 18328574
Triisooctyl phosphate
CID 90715

Frequently Asked Questions

What is the IUPAC name of 3-[[butyl(hexoxy)phosphoryl]oxymethyl]heptane?
The IUPAC name of 3-[[butyl(hexoxy)phosphoryl]oxymethyl]heptane (CID 91716579) is 3-[[butyl(hexoxy)phosphoryl]oxymethyl]heptane.
What is the SMILES notation for 3-[[butyl(hexoxy)phosphoryl]oxymethyl]heptane?
The canonical SMILES for 3-[[butyl(hexoxy)phosphoryl]oxymethyl]heptane is CCCCCCOP(=O)(CCCC)OCC(CC)CCCC.
What is the InChIKey of 3-[[butyl(hexoxy)phosphoryl]oxymethyl]heptane?
The InChIKey is NVZBNYFDLKLZGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H39O3P/c1-5-9-12-13-15-20-22(19,16-11-7-3)21-17-18(8-4)14-10-6-2/h18H,5-17H2,1-4H3.
What are the key properties of 3-[[butyl(hexoxy)phosphoryl]oxymethyl]heptane?
3-[[butyl(hexoxy)phosphoryl]oxymethyl]heptane has a molecular weight of 334.48 g/mol, XLogP of 6.81, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[butyl(hexoxy)phosphoryl]oxymethyl]heptane is sourced from PubChem (CID 91716579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).