dodecan-4-yl phosphono hydrogen phosphate

C12H28O7P2 — CID 88765863

IUPACdodecan-4-yl phosphono hydrogen phosphate
SMILESCCCCCCCCC(CCC)OP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C12H28O7P2/c1-3-5-6-7-8-9-11-12(10-4-2)18-21(16,17)19-20(13,14)15/h12H,3-11H2,1-2H3,(H,16,17)(H2,13,14,15)
InChIKeyHPHCGQLKXSREMW-UHFFFAOYSA-N
MW346.30 g/mol
LogP4.13
Rot. Bonds13

About dodecan-4-yl phosphono hydrogen phosphate

dodecan-4-yl phosphono hydrogen phosphate (PubChem CID 88765863) has the molecular formula C12H28O7P2 and a molecular weight of 346.30 g/mol. Its IUPAC name is dodecan-4-yl phosphono hydrogen phosphate.

Molecular Properties

Compound Namedodecan-4-yl phosphono hydrogen phosphate
PubChem CID88765863
Molecular FormulaC12H28O7P2
Molecular Weight346.30 g/mol
Exact Mass346.13
IUPAC Namedodecan-4-yl phosphono hydrogen phosphate
SMILESCCCCCCCCC(CCC)OP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C12H28O7P2/c1-3-5-6-7-8-9-11-12(10-4-2)18-21(16,17)19-20(13,14)15/h12H,3-11H2,1-2H3,(H,16,17)(H2,13,14,15)
InChIKeyHPHCGQLKXSREMW-UHFFFAOYSA-N
XLogP4.13
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.30
LogP ≤ 54.13
H-Bond Donors ≤ 53
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

henicosan-4-yl dihydrogen phosphate
CID 175269897
dotriacontan-16-yl dihydrogen phosphate
CID 87532136
pentadecan-6-yl dihydrogen phosphate
CID 22719349
potassium;hydride;tetratriacontan-17-yl dihydrogen phosphate
CID 173113859
didecan-3-yl hydrogen phosphate
CID 22497654
icosyl nonadecan-10-yl hydrogen phosphate
CID 54370595
diheptan-4-yl hydrogen phosphate
CID 22497552
1-hydroxyoctadecan-3-yl dihydrogen phosphate
CID 139888263
azane;decan-5-yl dihydrogen phosphate
CID 88685768
henicosan-4-yloxy dihydrogen phosphate
CID 175269887
nonan-5-yl octadecyl hydrogen phosphate
CID 89345208
2-methyldodecan-5-yl dihydrogen phosphate
CID 23120845

Frequently Asked Questions

What is the IUPAC name of dodecan-4-yl phosphono hydrogen phosphate?
The IUPAC name of dodecan-4-yl phosphono hydrogen phosphate (CID 88765863) is dodecan-4-yl phosphono hydrogen phosphate.
What is the SMILES notation for dodecan-4-yl phosphono hydrogen phosphate?
The canonical SMILES for dodecan-4-yl phosphono hydrogen phosphate is CCCCCCCCC(CCC)OP(=O)(O)OP(=O)(O)O.
What is the InChIKey of dodecan-4-yl phosphono hydrogen phosphate?
The InChIKey is HPHCGQLKXSREMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H28O7P2/c1-3-5-6-7-8-9-11-12(10-4-2)18-21(16,17)19-20(13,14)15/h12H,3-11H2,1-2H3,(H,16,17)(H2,13,14,15).
What are the key properties of dodecan-4-yl phosphono hydrogen phosphate?
dodecan-4-yl phosphono hydrogen phosphate has a molecular weight of 346.30 g/mol, XLogP of 4.13, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dodecan-4-yl phosphono hydrogen phosphate is sourced from PubChem (CID 88765863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).