hexyl dihydrogen phosphate

C6H15O4P — CID 19787

IUPAChexyl dihydrogen phosphate
SMILESCCCCCCOP(=O)(O)O
InChIInChI=1S/C6H15O4P/c1-2-3-4-5-6-10-11(7,8)9/h2-6H2,1H3,(H2,7,8,9)
InChIKeyPHNWGDTYCJFUGZ-UHFFFAOYSA-N
MW182.16 g/mol
LogP1.68
Rot. Bonds6

About hexyl dihydrogen phosphate

hexyl dihydrogen phosphate (PubChem CID 19787) has the molecular formula C6H15O4P and a molecular weight of 182.16 g/mol. Its IUPAC name is hexyl dihydrogen phosphate.

Molecular Properties

Compound Namehexyl dihydrogen phosphate
PubChem CID19787
Molecular FormulaC6H15O4P
Molecular Weight182.16 g/mol
Exact Mass182.07
IUPAC Namehexyl dihydrogen phosphate
SMILESCCCCCCOP(=O)(O)O
InChIInChI=1S/C6H15O4P/c1-2-3-4-5-6-10-11(7,8)9/h2-6H2,1H3,(H2,7,8,9)
InChIKeyPHNWGDTYCJFUGZ-UHFFFAOYSA-N
XLogP1.68
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.16
LogP ≤ 51.68
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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Frequently Asked Questions

What is the IUPAC name of hexyl dihydrogen phosphate?
The IUPAC name of hexyl dihydrogen phosphate (CID 19787) is hexyl dihydrogen phosphate.
What is the SMILES notation for hexyl dihydrogen phosphate?
The canonical SMILES for hexyl dihydrogen phosphate is CCCCCCOP(=O)(O)O.
What is the InChIKey of hexyl dihydrogen phosphate?
The InChIKey is PHNWGDTYCJFUGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H15O4P/c1-2-3-4-5-6-10-11(7,8)9/h2-6H2,1H3,(H2,7,8,9).
What are the key properties of hexyl dihydrogen phosphate?
hexyl dihydrogen phosphate has a molecular weight of 182.16 g/mol, XLogP of 1.68, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl dihydrogen phosphate is sourced from PubChem (CID 19787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).