ethyl (2S)-2-diethoxyphosphorylhexadecanoate

C22H45O5P — CID 98633198

IUPACethyl (2S)-2-diethoxyphosphorylhexadecanoate
SMILESCCCCCCCCCCCCCC[C@@H](C(=O)OCC)P(=O)(OCC)OCC
InChIInChI=1S/C22H45O5P/c1-5-9-10-11-12-13-14-15-16-17-18-19-20-21(22(23)25-6-2)28(24,26-7-3)27-8-4/h21H,5-20H2,1-4H3/t21-/m0/s1
InChIKeyTYSCYTJCTWMRHZ-NRFANRHFSA-N
MW420.57 g/mol
LogP7.28
Rot. Bonds20

About ethyl (2S)-2-diethoxyphosphorylhexadecanoate

ethyl (2S)-2-diethoxyphosphorylhexadecanoate (PubChem CID 98633198) has the molecular formula C22H45O5P and a molecular weight of 420.57 g/mol. Its IUPAC name is ethyl (2S)-2-diethoxyphosphorylhexadecanoate.

Molecular Properties

Compound Nameethyl (2S)-2-diethoxyphosphorylhexadecanoate
PubChem CID98633198
Molecular FormulaC22H45O5P
Molecular Weight420.57 g/mol
Exact Mass420.30
IUPAC Nameethyl (2S)-2-diethoxyphosphorylhexadecanoate
SMILESCCCCCCCCCCCCCC[C@@H](C(=O)OCC)P(=O)(OCC)OCC
InChIInChI=1S/C22H45O5P/c1-5-9-10-11-12-13-14-15-16-17-18-19-20-21(22(23)25-6-2)28(24,26-7-3)27-8-4/h21H,5-20H2,1-4H3/t21-/m0/s1
InChIKeyTYSCYTJCTWMRHZ-NRFANRHFSA-N
XLogP7.28
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.57
LogP ≤ 57.28
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

ethyl 2-diethoxyphosphoryltridecanoate
CID 56931385
ethyl (2R)-2-diethoxyphosphorylpentanoate
CID 6992997
ethyl 2-diethoxyphosphoryl-5-fluoropentanoate
CID 86678426
2-diethoxyphosphoryldecanoyl-diethyl-hexylazanium
CID 118059717
methyl (2R)-2-dimethoxyphosphoryldodecanoate
CID 98566008
1,1-bis(diethoxyphosphoryl)tridecane
CID 172732742
(1-ethoxy-1-oxohexan-2-yl)phosphonic acid
CID 57168391
3-diethoxyphosphoryl-2-methylhept-1-ene
CID 10658188
ethyl (2S)-2-hydroxytetracosanoate
CID 98049873
ethyl 5-diethoxyphosphoryl-6-oxoheptanoate
CID 10852295
ethyl 2-hydroxyheptanoate
CID 12743783
ethyl 2-hexyloctanoate
CID 18373010

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-diethoxyphosphorylhexadecanoate?
The IUPAC name of ethyl (2S)-2-diethoxyphosphorylhexadecanoate (CID 98633198) is ethyl (2S)-2-diethoxyphosphorylhexadecanoate.
What is the SMILES notation for ethyl (2S)-2-diethoxyphosphorylhexadecanoate?
The canonical SMILES for ethyl (2S)-2-diethoxyphosphorylhexadecanoate is CCCCCCCCCCCCCC[C@@H](C(=O)OCC)P(=O)(OCC)OCC.
What is the InChIKey of ethyl (2S)-2-diethoxyphosphorylhexadecanoate?
The InChIKey is TYSCYTJCTWMRHZ-NRFANRHFSA-N. The full InChI is InChI=1S/C22H45O5P/c1-5-9-10-11-12-13-14-15-16-17-18-19-20-21(22(23)25-6-2)28(24,26-7-3)27-8-4/h21H,5-20H2,1-4H3/t21-/m0/s1.
What are the key properties of ethyl (2S)-2-diethoxyphosphorylhexadecanoate?
ethyl (2S)-2-diethoxyphosphorylhexadecanoate has a molecular weight of 420.57 g/mol, XLogP of 7.28, 20 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-diethoxyphosphorylhexadecanoate is sourced from PubChem (CID 98633198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).