1-hydroxyoctadecan-3-yl dihydrogen phosphate

C18H39O5P — CID 139888263

IUPAC1-hydroxyoctadecan-3-yl dihydrogen phosphate
SMILESCCCCCCCCCCCCCCCC(CCO)OP(=O)(O)O
InChIInChI=1S/C18H39O5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(16-17-19)23-24(20,21)22/h18-19H,2-17H2,1H3,(H2,20,21,22)
InChIKeyYBPWFVNRJBGBSK-UHFFFAOYSA-N
MW366.48 g/mol
LogP5.33
Rot. Bonds18

About 1-hydroxyoctadecan-3-yl dihydrogen phosphate

1-hydroxyoctadecan-3-yl dihydrogen phosphate (PubChem CID 139888263) has the molecular formula C18H39O5P and a molecular weight of 366.48 g/mol. Its IUPAC name is 1-hydroxyoctadecan-3-yl dihydrogen phosphate.

Molecular Properties

Compound Name1-hydroxyoctadecan-3-yl dihydrogen phosphate
PubChem CID139888263
Molecular FormulaC18H39O5P
Molecular Weight366.48 g/mol
Exact Mass366.25
IUPAC Name1-hydroxyoctadecan-3-yl dihydrogen phosphate
SMILESCCCCCCCCCCCCCCCC(CCO)OP(=O)(O)O
InChIInChI=1S/C18H39O5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(16-17-19)23-24(20,21)22/h18-19H,2-17H2,1H3,(H2,20,21,22)
InChIKeyYBPWFVNRJBGBSK-UHFFFAOYSA-N
XLogP5.33
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.48
LogP ≤ 55.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

potassium;hydride;tetratriacontan-17-yl dihydrogen phosphate
CID 173113859
pentadecan-6-yl dihydrogen phosphate
CID 22719349
dotriacontan-16-yl dihydrogen phosphate
CID 87532136
henicosan-4-yl dihydrogen phosphate
CID 175269897
azane;decan-5-yl dihydrogen phosphate
CID 88685768
2-methyldodecan-5-yl dihydrogen phosphate
CID 23120845
2-phosphonooxydecylazanium
CID 102322927
copper;octan-3-yl dihydrogen phosphate
CID 174493101
trimethyl(2-phosphonooxyoctyl)azanium
CID 87551003
triheptatriacontan-19-yl phosphate
CID 87670645
heptan-4-yl dihydrogen phosphate
CID 18763997
dodecan-4-yl phosphono hydrogen phosphate
CID 88765863

Frequently Asked Questions

What is the IUPAC name of 1-hydroxyoctadecan-3-yl dihydrogen phosphate?
The IUPAC name of 1-hydroxyoctadecan-3-yl dihydrogen phosphate (CID 139888263) is 1-hydroxyoctadecan-3-yl dihydrogen phosphate.
What is the SMILES notation for 1-hydroxyoctadecan-3-yl dihydrogen phosphate?
The canonical SMILES for 1-hydroxyoctadecan-3-yl dihydrogen phosphate is CCCCCCCCCCCCCCCC(CCO)OP(=O)(O)O.
What is the InChIKey of 1-hydroxyoctadecan-3-yl dihydrogen phosphate?
The InChIKey is YBPWFVNRJBGBSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H39O5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(16-17-19)23-24(20,21)22/h18-19H,2-17H2,1H3,(H2,20,21,22).
What are the key properties of 1-hydroxyoctadecan-3-yl dihydrogen phosphate?
1-hydroxyoctadecan-3-yl dihydrogen phosphate has a molecular weight of 366.48 g/mol, XLogP of 5.33, 18 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxyoctadecan-3-yl dihydrogen phosphate is sourced from PubChem (CID 139888263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).