5-methyldodec-1-enyl dihydrogen phosphate

C13H27O4P — CID 54096634

IUPAC5-methyldodec-1-enyl dihydrogen phosphate
SMILESCCCCCCCC(C)CCC=COP(=O)(O)O
InChIInChI=1S/C13H27O4P/c1-3-4-5-6-7-10-13(2)11-8-9-12-17-18(14,15)16/h9,12-13H,3-8,10-11H2,1-2H3,(H2,14,15,16)
InChIKeyMXOJCPNXFMLAQN-UHFFFAOYSA-N
MW278.33 g/mol
LogP4.39
Rot. Bonds11

About 5-methyldodec-1-enyl dihydrogen phosphate

5-methyldodec-1-enyl dihydrogen phosphate (PubChem CID 54096634) has the molecular formula C13H27O4P and a molecular weight of 278.33 g/mol. Its IUPAC name is 5-methyldodec-1-enyl dihydrogen phosphate.

Molecular Properties

Compound Name5-methyldodec-1-enyl dihydrogen phosphate
PubChem CID54096634
Molecular FormulaC13H27O4P
Molecular Weight278.33 g/mol
Exact Mass278.16
IUPAC Name5-methyldodec-1-enyl dihydrogen phosphate
SMILESCCCCCCCC(C)CCC=COP(=O)(O)O
InChIInChI=1S/C13H27O4P/c1-3-4-5-6-7-10-13(2)11-8-9-12-17-18(14,15)16/h9,12-13H,3-8,10-11H2,1-2H3,(H2,14,15,16)
InChIKeyMXOJCPNXFMLAQN-UHFFFAOYSA-N
XLogP4.39
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

Tetradec-1-enyl dihydrogen phosphate
CID 53855767
(E)-1-diethoxyphosphoryl-3-methyloct-1-ene
CID 134895029
(2-Butan-2-yl-3-methylpent-1-enyl) dihydrogen phosphate
CID 18764573
[(E)-non-1-enyl] dihydrogen phosphate
CID 19800808
[(E)-dodec-1-enyl] dihydrogen phosphate
CID 19800832
[(1E)-3,7-dimethylocta-1,7-dienyl] diethyl phosphate
CID 19862294
[(E)-tetradec-1-enyl] dihydrogen phosphate
CID 19881890
[(E)-dec-1-enyl] dihydrogen phosphate
CID 19881896
Undec-1-enyl dihydrogen phosphate
CID 53793112
Dodec-1-enyl dihydrogen phosphate
CID 53884805
Dec-1-enyl dihydrogen phosphate
CID 53917531
3,7-Dimethylocta-1,7-dienyl diethyl phosphate
CID 53965863

Frequently Asked Questions

What is the IUPAC name of 5-methyldodec-1-enyl dihydrogen phosphate?
The IUPAC name of 5-methyldodec-1-enyl dihydrogen phosphate (CID 54096634) is 5-methyldodec-1-enyl dihydrogen phosphate.
What is the SMILES notation for 5-methyldodec-1-enyl dihydrogen phosphate?
The canonical SMILES for 5-methyldodec-1-enyl dihydrogen phosphate is CCCCCCCC(C)CCC=COP(=O)(O)O.
What is the InChIKey of 5-methyldodec-1-enyl dihydrogen phosphate?
The InChIKey is MXOJCPNXFMLAQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27O4P/c1-3-4-5-6-7-10-13(2)11-8-9-12-17-18(14,15)16/h9,12-13H,3-8,10-11H2,1-2H3,(H2,14,15,16).
What are the key properties of 5-methyldodec-1-enyl dihydrogen phosphate?
5-methyldodec-1-enyl dihydrogen phosphate has a molecular weight of 278.33 g/mol, XLogP of 4.39, 11 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyldodec-1-enyl dihydrogen phosphate is sourced from PubChem (CID 54096634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).