4-phosphonooxybutyl tetradecanoate

C18H37O6P — CID 15175669

IUPAC4-phosphonooxybutyl tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)OCCCCOP(=O)(O)O
InChIInChI=1S/C18H37O6P/c1-2-3-4-5-6-7-8-9-10-11-12-15-18(19)23-16-13-14-17-24-25(20,21)22/h2-17H2,1H3,(H2,20,21,22)
InChIKeyJPBPVCAHMUMFGP-UHFFFAOYSA-N
MW380.46 g/mol
LogP5.12
Rot. Bonds18

About 4-phosphonooxybutyl tetradecanoate

4-phosphonooxybutyl tetradecanoate (PubChem CID 15175669) has the molecular formula C18H37O6P and a molecular weight of 380.46 g/mol. Its IUPAC name is 4-phosphonooxybutyl tetradecanoate.

Molecular Properties

Compound Name4-phosphonooxybutyl tetradecanoate
PubChem CID15175669
Molecular FormulaC18H37O6P
Molecular Weight380.46 g/mol
Exact Mass380.23
IUPAC Name4-phosphonooxybutyl tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)OCCCCOP(=O)(O)O
InChIInChI=1S/C18H37O6P/c1-2-3-4-5-6-7-8-9-10-11-12-15-18(19)23-16-13-14-17-24-25(20,21)22/h2-17H2,1H3,(H2,20,21,22)
InChIKeyJPBPVCAHMUMFGP-UHFFFAOYSA-N
XLogP5.12
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.46
LogP ≤ 55.12
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

2-phosphonooxyethyl dodecanoate
CID 139925175
nonadecyl hexatriacontanoate
CID 168953130
tridecyl icosanoate
CID 54511653
dioctyl pentadecanedioate
CID 87116473
octacosyl octacosanoate
CID 71369196
14-O-[14-[14-oxo-14-(14-tetradecanoyloxytetradecoxy)tetradecanoyl]oxytetradecyl] 1-O-(14-tetradecanoyloxytetradecyl) tetradecanedioate
CID 102181695
dodecyl henicosanoate
CID 170848157
icosyl tricosanoate
CID 168953067
nonadecyl tridecanoate
CID 159824193
1-O-heptyl 10-O-pentadecyl decanedioate
CID 91729401
tetradecyl hexadecanoate;tetradecyl octadecanoate
CID 175830855
nonyl heptanoate
CID 53437836

Frequently Asked Questions

What is the IUPAC name of 4-phosphonooxybutyl tetradecanoate?
The IUPAC name of 4-phosphonooxybutyl tetradecanoate (CID 15175669) is 4-phosphonooxybutyl tetradecanoate.
What is the SMILES notation for 4-phosphonooxybutyl tetradecanoate?
The canonical SMILES for 4-phosphonooxybutyl tetradecanoate is CCCCCCCCCCCCCC(=O)OCCCCOP(=O)(O)O.
What is the InChIKey of 4-phosphonooxybutyl tetradecanoate?
The InChIKey is JPBPVCAHMUMFGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H37O6P/c1-2-3-4-5-6-7-8-9-10-11-12-15-18(19)23-16-13-14-17-24-25(20,21)22/h2-17H2,1H3,(H2,20,21,22).
What are the key properties of 4-phosphonooxybutyl tetradecanoate?
4-phosphonooxybutyl tetradecanoate has a molecular weight of 380.46 g/mol, XLogP of 5.12, 18 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phosphonooxybutyl tetradecanoate is sourced from PubChem (CID 15175669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).