ethyl 2-diethoxyphosphoryltridecanoate

C19H39O5P — CID 56931385

IUPACethyl 2-diethoxyphosphoryltridecanoate
SMILESCCCCCCCCCCCC(C(=O)OCC)P(=O)(OCC)OCC
InChIInChI=1S/C19H39O5P/c1-5-9-10-11-12-13-14-15-16-17-18(19(20)22-6-2)25(21,23-7-3)24-8-4/h18H,5-17H2,1-4H3
InChIKeyKVVAUTBMADXHDV-UHFFFAOYSA-N
MW378.49 g/mol
LogP6.11
Rot. Bonds17

About ethyl 2-diethoxyphosphoryltridecanoate

ethyl 2-diethoxyphosphoryltridecanoate (PubChem CID 56931385) has the molecular formula C19H39O5P and a molecular weight of 378.49 g/mol. Its IUPAC name is ethyl 2-diethoxyphosphoryltridecanoate.

Molecular Properties

Compound Nameethyl 2-diethoxyphosphoryltridecanoate
PubChem CID56931385
Molecular FormulaC19H39O5P
Molecular Weight378.49 g/mol
Exact Mass378.25
IUPAC Nameethyl 2-diethoxyphosphoryltridecanoate
SMILESCCCCCCCCCCCC(C(=O)OCC)P(=O)(OCC)OCC
InChIInChI=1S/C19H39O5P/c1-5-9-10-11-12-13-14-15-16-17-18(19(20)22-6-2)25(21,23-7-3)24-8-4/h18H,5-17H2,1-4H3
InChIKeyKVVAUTBMADXHDV-UHFFFAOYSA-N
XLogP6.11
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.49
LogP ≤ 56.11
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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Frequently Asked Questions

What is the IUPAC name of ethyl 2-diethoxyphosphoryltridecanoate?
The IUPAC name of ethyl 2-diethoxyphosphoryltridecanoate (CID 56931385) is ethyl 2-diethoxyphosphoryltridecanoate.
What is the SMILES notation for ethyl 2-diethoxyphosphoryltridecanoate?
The canonical SMILES for ethyl 2-diethoxyphosphoryltridecanoate is CCCCCCCCCCCC(C(=O)OCC)P(=O)(OCC)OCC.
What is the InChIKey of ethyl 2-diethoxyphosphoryltridecanoate?
The InChIKey is KVVAUTBMADXHDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H39O5P/c1-5-9-10-11-12-13-14-15-16-17-18(19(20)22-6-2)25(21,23-7-3)24-8-4/h18H,5-17H2,1-4H3.
What are the key properties of ethyl 2-diethoxyphosphoryltridecanoate?
ethyl 2-diethoxyphosphoryltridecanoate has a molecular weight of 378.49 g/mol, XLogP of 6.11, 17 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-diethoxyphosphoryltridecanoate is sourced from PubChem (CID 56931385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).