dibutyl hydrogen phosphate;2-isocyanatoethyl prop-2-enoate

C14H26NO7P — CID 174752395

IUPACdibutyl hydrogen phosphate;2-isocyanatoethyl prop-2-enoate
SMILESC=CC(=O)OCCN=C=O.CCCCOP(=O)(O)OCCCC
InChIInChI=1S/C8H19O4P.C6H7NO3/c1-3-5-7-11-13(9,10)12-8-6-4-2;1-2-6(9)10-4-3-7-5-8/h3-8H2,1-2H3,(H,9,10);2H,1,3-4H2
InChIKeyYVPOSQGISUHJOM-UHFFFAOYSA-N
MW351.34 g/mol
LogP2.77
Rot. Bonds12

About dibutyl hydrogen phosphate;2-isocyanatoethyl prop-2-enoate

dibutyl hydrogen phosphate;2-isocyanatoethyl prop-2-enoate (PubChem CID 174752395) has the molecular formula C14H26NO7P and a molecular weight of 351.34 g/mol. Its IUPAC name is dibutyl hydrogen phosphate;2-isocyanatoethyl prop-2-enoate.

Molecular Properties

Compound Namedibutyl hydrogen phosphate;2-isocyanatoethyl prop-2-enoate
PubChem CID174752395
Molecular FormulaC14H26NO7P
Molecular Weight351.34 g/mol
Exact Mass351.14
IUPAC Namedibutyl hydrogen phosphate;2-isocyanatoethyl prop-2-enoate
SMILESC=CC(=O)OCCN=C=O.CCCCOP(=O)(O)OCCCC
InChIInChI=1S/C8H19O4P.C6H7NO3/c1-3-5-7-11-13(9,10)12-8-6-4-2;1-2-6(9)10-4-3-7-5-8/h3-8H2,1-2H3,(H,9,10);2H,1,3-4H2
InChIKeyYVPOSQGISUHJOM-UHFFFAOYSA-N
XLogP2.77
TPSA111.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.34
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

ethyl prop-2-enoate;2-isocyanatoethyl prop-2-enoate
CID 175563767
2-isocyanatoethyl prop-2-enoate;methyl prop-2-enoate
CID 174978491
9-[hydroxy(9-prop-2-enoyloxynonoxy)phosphoryl]oxynonyl prop-2-enoate
CID 138489892
10-[hydroxy(methoxy)phosphoryl]oxydecyl prop-2-enoate
CID 140975270
dibutoxyphosphorylmethyl prop-2-enoate
CID 151016280
dibutyl hydrogen phosphate
CID 158586372
2-isocyanatoethyl methyl hydrogen phosphate;isocyanatomethyl propyl hydrogen phosphate
CID 87424688
butyl prop-2-enoate;2-isocyanatoethyl 2-methylidene-5-phenylpent-4-enoate
CID 88730079
1-isocyanatohexane;methyl prop-2-enoate
CID 174510495
2-[hydroxy(9-prop-2-enoyloxynonoxy)phosphoryl]oxyethyl-trimethylazanium
CID 87337635
butyl prop-2-enoate;bis(ethyl prop-2-enoate)
CID 174617066
[hydroxy(undecoxy)phosphoryl] prop-2-eneperoxoate
CID 151037759

Frequently Asked Questions

What is the IUPAC name of dibutyl hydrogen phosphate;2-isocyanatoethyl prop-2-enoate?
The IUPAC name of dibutyl hydrogen phosphate;2-isocyanatoethyl prop-2-enoate (CID 174752395) is dibutyl hydrogen phosphate;2-isocyanatoethyl prop-2-enoate.
What is the SMILES notation for dibutyl hydrogen phosphate;2-isocyanatoethyl prop-2-enoate?
The canonical SMILES for dibutyl hydrogen phosphate;2-isocyanatoethyl prop-2-enoate is C=CC(=O)OCCN=C=O.CCCCOP(=O)(O)OCCCC.
What is the InChIKey of dibutyl hydrogen phosphate;2-isocyanatoethyl prop-2-enoate?
The InChIKey is YVPOSQGISUHJOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H19O4P.C6H7NO3/c1-3-5-7-11-13(9,10)12-8-6-4-2;1-2-6(9)10-4-3-7-5-8/h3-8H2,1-2H3,(H,9,10);2H,1,3-4H2.
What are the key properties of dibutyl hydrogen phosphate;2-isocyanatoethyl prop-2-enoate?
dibutyl hydrogen phosphate;2-isocyanatoethyl prop-2-enoate has a molecular weight of 351.34 g/mol, XLogP of 2.77, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl hydrogen phosphate;2-isocyanatoethyl prop-2-enoate is sourced from PubChem (CID 174752395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).