ethene;phosphono octadecanoate;hydrate

C20H43O6P — CID 175287151

IUPACethene;phosphono octadecanoate;hydrate
SMILESC=C.CCCCCCCCCCCCCCCCCC(=O)OP(=O)(O)O.O
InChIInChI=1S/C18H37O5P.C2H4.H2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)23-24(20,21)22;1-2;/h2-17H2,1H3,(H2,20,21,22);1-2H2;1H2
InChIKeyZTGLBGSTNVBVDR-UHFFFAOYSA-N
MW410.53 g/mol
LogP5.86
Rot. Bonds17

About ethene;phosphono octadecanoate;hydrate

ethene;phosphono octadecanoate;hydrate (PubChem CID 175287151) has the molecular formula C20H43O6P and a molecular weight of 410.53 g/mol. Its IUPAC name is ethene;phosphono octadecanoate;hydrate.

Molecular Properties

Compound Nameethene;phosphono octadecanoate;hydrate
PubChem CID175287151
Molecular FormulaC20H43O6P
Molecular Weight410.53 g/mol
Exact Mass410.28
IUPAC Nameethene;phosphono octadecanoate;hydrate
SMILESC=C.CCCCCCCCCCCCCCCCCC(=O)OP(=O)(O)O.O
InChIInChI=1S/C18H37O5P.C2H4.H2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)23-24(20,21)22;1-2;/h2-17H2,1H3,(H2,20,21,22);1-2H2;1H2
InChIKeyZTGLBGSTNVBVDR-UHFFFAOYSA-N
XLogP5.86
TPSA115.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.53
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

potassium;hydride;phosphono decanoate
CID 173362975
trisodium;hydride;phosphono octadecanoate
CID 175375815
phosphono docos-13-enoate
CID 173153244
neodymium;phosphono (Z)-octadec-9-enoate
CID 175084367
[hydroxy(octadecanoyloxy)phosphoryl] octadecanoate
CID 50913067
di(octanoyloxy)phosphoryl octanoate
CID 57032543
[hydroxy(phosphonooxy)phosphoryl] octadecanoate
CID 175419866
fluoro(icosanoyloxy)phosphinic acid
CID 175870939
[hydroxy(methoxy)phosphoryl] octadecanoate
CID 172713209
phosphono butanoate
CID 266
phosphono butanoate;phosphoric acid
CID 175184207
icos-2-en-3-yl dihydrogen phosphate
CID 141312477

Frequently Asked Questions

What is the IUPAC name of ethene;phosphono octadecanoate;hydrate?
The IUPAC name of ethene;phosphono octadecanoate;hydrate (CID 175287151) is ethene;phosphono octadecanoate;hydrate.
What is the SMILES notation for ethene;phosphono octadecanoate;hydrate?
The canonical SMILES for ethene;phosphono octadecanoate;hydrate is C=C.CCCCCCCCCCCCCCCCCC(=O)OP(=O)(O)O.O.
What is the InChIKey of ethene;phosphono octadecanoate;hydrate?
The InChIKey is ZTGLBGSTNVBVDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H37O5P.C2H4.H2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)23-24(20,21)22;1-2;/h2-17H2,1H3,(H2,20,21,22);1-2H2;1H2.
What are the key properties of ethene;phosphono octadecanoate;hydrate?
ethene;phosphono octadecanoate;hydrate has a molecular weight of 410.53 g/mol, XLogP of 5.86, 17 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethene;phosphono octadecanoate;hydrate is sourced from PubChem (CID 175287151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).