2-methyldodecan-5-yl dihydrogen phosphate

C13H29O4P — CID 23120845

IUPAC2-methyldodecan-5-yl dihydrogen phosphate
SMILESCCCCCCCC(CCC(C)C)OP(=O)(O)O
InChIInChI=1S/C13H29O4P/c1-4-5-6-7-8-9-13(11-10-12(2)3)17-18(14,15)16/h12-13H,4-11H2,1-3H3,(H2,14,15,16)
InChIKeyWNIRIHLVAJJVNE-UHFFFAOYSA-N
MW280.34 g/mol
LogP4.26
Rot. Bonds11

About 2-methyldodecan-5-yl dihydrogen phosphate

2-methyldodecan-5-yl dihydrogen phosphate (PubChem CID 23120845) has the molecular formula C13H29O4P and a molecular weight of 280.34 g/mol. Its IUPAC name is 2-methyldodecan-5-yl dihydrogen phosphate.

Molecular Properties

Compound Name2-methyldodecan-5-yl dihydrogen phosphate
PubChem CID23120845
Molecular FormulaC13H29O4P
Molecular Weight280.34 g/mol
Exact Mass280.18
IUPAC Name2-methyldodecan-5-yl dihydrogen phosphate
SMILESCCCCCCCC(CCC(C)C)OP(=O)(O)O
InChIInChI=1S/C13H29O4P/c1-4-5-6-7-8-9-13(11-10-12(2)3)17-18(14,15)16/h12-13H,4-11H2,1-3H3,(H2,14,15,16)
InChIKeyWNIRIHLVAJJVNE-UHFFFAOYSA-N
XLogP4.26
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.34
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

dotriacontan-16-yl dihydrogen phosphate
CID 87532136
pentadecan-6-yl dihydrogen phosphate
CID 22719349
potassium;hydride;tetratriacontan-17-yl dihydrogen phosphate
CID 173113859
henicosan-4-yl dihydrogen phosphate
CID 175269897
1-hydroxyoctadecan-3-yl dihydrogen phosphate
CID 139888263
azane;decan-5-yl dihydrogen phosphate
CID 88685768
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 2-methyldodecan-5-yl dihydrogen phosphate?
The IUPAC name of 2-methyldodecan-5-yl dihydrogen phosphate (CID 23120845) is 2-methyldodecan-5-yl dihydrogen phosphate.
What is the SMILES notation for 2-methyldodecan-5-yl dihydrogen phosphate?
The canonical SMILES for 2-methyldodecan-5-yl dihydrogen phosphate is CCCCCCCC(CCC(C)C)OP(=O)(O)O.
What is the InChIKey of 2-methyldodecan-5-yl dihydrogen phosphate?
The InChIKey is WNIRIHLVAJJVNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H29O4P/c1-4-5-6-7-8-9-13(11-10-12(2)3)17-18(14,15)16/h12-13H,4-11H2,1-3H3,(H2,14,15,16).
What are the key properties of 2-methyldodecan-5-yl dihydrogen phosphate?
2-methyldodecan-5-yl dihydrogen phosphate has a molecular weight of 280.34 g/mol, XLogP of 4.26, 11 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyldodecan-5-yl dihydrogen phosphate is sourced from PubChem (CID 23120845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).