3-(diethylphosphoryloxymethyl)-2-dodecoxy-2H-furan-5-one

C21H39O5P — CID 67883021

IUPAC3-(diethylphosphoryloxymethyl)-2-dodecoxy-2H-furan-5-one
SMILESCCCCCCCCCCCCOC1OC(=O)C=C1COP(=O)(CC)CC
InChIInChI=1S/C21H39O5P/c1-4-7-8-9-10-11-12-13-14-15-16-24-21-19(17-20(22)26-21)18-25-27(23,5-2)6-3/h17,21H,4-16,18H2,1-3H3
InChIKeyKLGWKEBPSALCPB-UHFFFAOYSA-N
MW402.51 g/mol
LogP6.07
Rot. Bonds17

About 3-(diethylphosphoryloxymethyl)-2-dodecoxy-2H-furan-5-one

3-(diethylphosphoryloxymethyl)-2-dodecoxy-2H-furan-5-one (PubChem CID 67883021) has the molecular formula C21H39O5P and a molecular weight of 402.51 g/mol. Its IUPAC name is 3-(diethylphosphoryloxymethyl)-2-dodecoxy-2H-furan-5-one.

Molecular Properties

Compound Name3-(diethylphosphoryloxymethyl)-2-dodecoxy-2H-furan-5-one
PubChem CID67883021
Molecular FormulaC21H39O5P
Molecular Weight402.51 g/mol
Exact Mass402.25
IUPAC Name3-(diethylphosphoryloxymethyl)-2-dodecoxy-2H-furan-5-one
SMILESCCCCCCCCCCCCOC1OC(=O)C=C1COP(=O)(CC)CC
InChIInChI=1S/C21H39O5P/c1-4-7-8-9-10-11-12-13-14-15-16-24-21-19(17-20(22)26-21)18-25-27(23,5-2)6-3/h17,21H,4-16,18H2,1-3H3
InChIKeyKLGWKEBPSALCPB-UHFFFAOYSA-N
XLogP6.07
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.51
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

2-ethoxy-3-ethyl-2H-furan-5-one
CID 12864807
(4R)-4-nonoxyoxetan-2-one
CID 175477617
1-[ethyl(octyl)phosphoryl]oxyoctane
CID 174639586
3-pentoxyoxiran-2-imine
CID 123786139
1-[dodecoxy(ethyl)phosphoryl]oxydodecane
CID 154323164
1-[ethyl(octoxy)phosphoryl]oxyoctane
CID 574233
dodecyl dioctyl phosphate
CID 57134013
diheptyl hexyl phosphate
CID 175578950
6-pentoxyoxan-2-one
CID 70139952
di(tridecoxy)phosphorylbenzene
CID 87531060
1,3-bis(diethylphosphoryloxy)propane
CID 23081880
[(2S)-2-[(2R)-4-hexadecoxy-3,5-dioxooxolan-2-yl]-2-hydroxyethyl] acetate
CID 54245940

Frequently Asked Questions

What is the IUPAC name of 3-(diethylphosphoryloxymethyl)-2-dodecoxy-2H-furan-5-one?
The IUPAC name of 3-(diethylphosphoryloxymethyl)-2-dodecoxy-2H-furan-5-one (CID 67883021) is 3-(diethylphosphoryloxymethyl)-2-dodecoxy-2H-furan-5-one.
What is the SMILES notation for 3-(diethylphosphoryloxymethyl)-2-dodecoxy-2H-furan-5-one?
The canonical SMILES for 3-(diethylphosphoryloxymethyl)-2-dodecoxy-2H-furan-5-one is CCCCCCCCCCCCOC1OC(=O)C=C1COP(=O)(CC)CC.
What is the InChIKey of 3-(diethylphosphoryloxymethyl)-2-dodecoxy-2H-furan-5-one?
The InChIKey is KLGWKEBPSALCPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H39O5P/c1-4-7-8-9-10-11-12-13-14-15-16-24-21-19(17-20(22)26-21)18-25-27(23,5-2)6-3/h17,21H,4-16,18H2,1-3H3.
What are the key properties of 3-(diethylphosphoryloxymethyl)-2-dodecoxy-2H-furan-5-one?
3-(diethylphosphoryloxymethyl)-2-dodecoxy-2H-furan-5-one has a molecular weight of 402.51 g/mol, XLogP of 6.07, 17 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(diethylphosphoryloxymethyl)-2-dodecoxy-2H-furan-5-one is sourced from PubChem (CID 67883021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).