2-phosphonooxyethyl dodecanoate

C14H29O6P — CID 139925175

IUPAC2-phosphonooxyethyl dodecanoate
SMILESCCCCCCCCCCCC(=O)OCCOP(=O)(O)O
InChIInChI=1S/C14H29O6P/c1-2-3-4-5-6-7-8-9-10-11-14(15)19-12-13-20-21(16,17)18/h2-13H2,1H3,(H2,16,17,18)
InChIKeyPOQMHUKBSZAZQY-UHFFFAOYSA-N
MW324.35 g/mol
LogP3.56
Rot. Bonds14

About 2-phosphonooxyethyl dodecanoate

2-phosphonooxyethyl dodecanoate (PubChem CID 139925175) has the molecular formula C14H29O6P and a molecular weight of 324.35 g/mol. Its IUPAC name is 2-phosphonooxyethyl dodecanoate.

Molecular Properties

Compound Name2-phosphonooxyethyl dodecanoate
PubChem CID139925175
Molecular FormulaC14H29O6P
Molecular Weight324.35 g/mol
Exact Mass324.17
IUPAC Name2-phosphonooxyethyl dodecanoate
SMILESCCCCCCCCCCCC(=O)OCCOP(=O)(O)O
InChIInChI=1S/C14H29O6P/c1-2-3-4-5-6-7-8-9-10-11-14(15)19-12-13-20-21(16,17)18/h2-13H2,1H3,(H2,16,17,18)
InChIKeyPOQMHUKBSZAZQY-UHFFFAOYSA-N
XLogP3.56
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.35
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

4-phosphonooxybutyl tetradecanoate
CID 15175669
bis(2-tetradecanoyloxyethyl) decanedioate
CID 176638413
2-henicosanoyloxyethyl henicosanoate
CID 54483902
2-[2-aminoethoxy(hydroxy)phosphoryl]oxyethyl icosanoate
CID 164513427
2-methoxyethyl octanoate
CID 14009347
2-[hydroxy(2-icosanoyloxyethoxy)phosphoryl]oxyethyl-trimethylazanium
CID 18436577
2-[2-hexadecanoyloxyethoxy(hydroxy)phosphoryl]oxyethyl-trimethylazanium
CID 18436579
ethanol;2-octadecanoyloxyethyl octadecanoate
CID 161101673
sodium;2-dodecanoyloxyethyl octadecanoate;hydride
CID 174887882
10-O-(2-methoxyethyl) 1-O-octadecyl decanedioate
CID 91738078
2-(2-dotriacontanoyloxyethoxy)ethyl dotriacontanoate
CID 102240305
2-[2-(2-decanoyloxyethoxy)ethoxy]ethyl decanoate
CID 7787

Frequently Asked Questions

What is the IUPAC name of 2-phosphonooxyethyl dodecanoate?
The IUPAC name of 2-phosphonooxyethyl dodecanoate (CID 139925175) is 2-phosphonooxyethyl dodecanoate.
What is the SMILES notation for 2-phosphonooxyethyl dodecanoate?
The canonical SMILES for 2-phosphonooxyethyl dodecanoate is CCCCCCCCCCCC(=O)OCCOP(=O)(O)O.
What is the InChIKey of 2-phosphonooxyethyl dodecanoate?
The InChIKey is POQMHUKBSZAZQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29O6P/c1-2-3-4-5-6-7-8-9-10-11-14(15)19-12-13-20-21(16,17)18/h2-13H2,1H3,(H2,16,17,18).
What are the key properties of 2-phosphonooxyethyl dodecanoate?
2-phosphonooxyethyl dodecanoate has a molecular weight of 324.35 g/mol, XLogP of 3.56, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phosphonooxyethyl dodecanoate is sourced from PubChem (CID 139925175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).