2-(1-phosphonooxyethoxy)ethyl hexadecanoate

C20H41O7P — CID 18436590

IUPAC2-(1-phosphonooxyethoxy)ethyl hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OCCOC(C)OP(=O)(O)O
InChIInChI=1S/C20H41O7P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(21)26-18-17-25-19(2)27-28(22,23)24/h19H,3-18H2,1-2H3,(H2,22,23,24)
InChIKeyQACMAZIEWOFADX-UHFFFAOYSA-N
MW424.52 g/mol
LogP5.48
Rot. Bonds20

About 2-(1-phosphonooxyethoxy)ethyl hexadecanoate

2-(1-phosphonooxyethoxy)ethyl hexadecanoate (PubChem CID 18436590) has the molecular formula C20H41O7P and a molecular weight of 424.52 g/mol. Its IUPAC name is 2-(1-phosphonooxyethoxy)ethyl hexadecanoate.

Molecular Properties

Compound Name2-(1-phosphonooxyethoxy)ethyl hexadecanoate
PubChem CID18436590
Molecular FormulaC20H41O7P
Molecular Weight424.52 g/mol
Exact Mass424.26
IUPAC Name2-(1-phosphonooxyethoxy)ethyl hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OCCOC(C)OP(=O)(O)O
InChIInChI=1S/C20H41O7P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(21)26-18-17-25-19(2)27-28(22,23)24/h19H,3-18H2,1-2H3,(H2,22,23,24)
InChIKeyQACMAZIEWOFADX-UHFFFAOYSA-N
XLogP5.48
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.52
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

2-(1-phosphonooxyethoxy)ethyl icosanoate
CID 18436586
2-phosphonooxyethyl dodecanoate
CID 139925175
bis(2-tetradecanoyloxyethyl) decanedioate
CID 176638413
2-henicosanoyloxyethyl henicosanoate
CID 54483902
2-methoxyethyl octanoate
CID 14009347
7-O-(3-methylpentan-2-yl) 1-O-tridecyl heptanedioate
CID 91718476
7-O-(3-methylpentan-2-yl) 1-O-undecyl heptanedioate
CID 91718467
4-phosphonooxybutyl tetradecanoate
CID 15175669
sodium;2-dodecanoyloxyethyl octadecanoate;hydride
CID 174887882
ethanol;2-octadecanoyloxyethyl octadecanoate
CID 161101673
10-O-(2-methoxyethyl) 1-O-octadecyl decanedioate
CID 91738078
2-(2-dotriacontanoyloxyethoxy)ethyl dotriacontanoate
CID 102240305

Frequently Asked Questions

What is the IUPAC name of 2-(1-phosphonooxyethoxy)ethyl hexadecanoate?
The IUPAC name of 2-(1-phosphonooxyethoxy)ethyl hexadecanoate (CID 18436590) is 2-(1-phosphonooxyethoxy)ethyl hexadecanoate.
What is the SMILES notation for 2-(1-phosphonooxyethoxy)ethyl hexadecanoate?
The canonical SMILES for 2-(1-phosphonooxyethoxy)ethyl hexadecanoate is CCCCCCCCCCCCCCCC(=O)OCCOC(C)OP(=O)(O)O.
What is the InChIKey of 2-(1-phosphonooxyethoxy)ethyl hexadecanoate?
The InChIKey is QACMAZIEWOFADX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H41O7P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(21)26-18-17-25-19(2)27-28(22,23)24/h19H,3-18H2,1-2H3,(H2,22,23,24).
What are the key properties of 2-(1-phosphonooxyethoxy)ethyl hexadecanoate?
2-(1-phosphonooxyethoxy)ethyl hexadecanoate has a molecular weight of 424.52 g/mol, XLogP of 5.48, 20 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-phosphonooxyethoxy)ethyl hexadecanoate is sourced from PubChem (CID 18436590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).