dibutyl hydrogen phosphite;phenylmethanamine;propan-2-one

C18H34NO4P — CID 68898928

IUPACdibutyl hydrogen phosphite;phenylmethanamine;propan-2-one
SMILESCC(C)=O.CCCCOP(O)OCCCC.NCc1ccccc1
InChIInChI=1S/C8H19O3P.C7H9N.C3H6O/c1-3-5-7-10-12(9)11-8-6-4-2;8-6-7-4-2-1-3-5-7;1-3(2)4/h9H,3-8H2,1-2H3;1-5H,6,8H2;1-2H3
InChIKeyZYNRSVDMGQNNPB-UHFFFAOYSA-N
MW359.45 g/mol
LogP4.58
Rot. Bonds9

About dibutyl hydrogen phosphite;phenylmethanamine;propan-2-one

dibutyl hydrogen phosphite;phenylmethanamine;propan-2-one (PubChem CID 68898928) has the molecular formula C18H34NO4P and a molecular weight of 359.45 g/mol. Its IUPAC name is dibutyl hydrogen phosphite;phenylmethanamine;propan-2-one.

Molecular Properties

Compound Namedibutyl hydrogen phosphite;phenylmethanamine;propan-2-one
PubChem CID68898928
Molecular FormulaC18H34NO4P
Molecular Weight359.45 g/mol
Exact Mass359.22
IUPAC Namedibutyl hydrogen phosphite;phenylmethanamine;propan-2-one
SMILESCC(C)=O.CCCCOP(O)OCCCC.NCc1ccccc1
InChIInChI=1S/C8H19O3P.C7H9N.C3H6O/c1-3-5-7-10-12(9)11-8-6-4-2;8-6-7-4-2-1-3-5-7;1-3(2)4/h9H,3-8H2,1-2H3;1-5H,6,8H2;1-2H3
InChIKeyZYNRSVDMGQNNPB-UHFFFAOYSA-N
XLogP4.58
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 dibutyl hydrogen phosphite;phenylmethanamine;propan-2-one?
The IUPAC name of dibutyl hydrogen phosphite;phenylmethanamine;propan-2-one (CID 68898928) is dibutyl hydrogen phosphite;phenylmethanamine;propan-2-one.
What is the SMILES notation for dibutyl hydrogen phosphite;phenylmethanamine;propan-2-one?
The canonical SMILES for dibutyl hydrogen phosphite;phenylmethanamine;propan-2-one is CC(C)=O.CCCCOP(O)OCCCC.NCc1ccccc1.
What is the InChIKey of dibutyl hydrogen phosphite;phenylmethanamine;propan-2-one?
The InChIKey is ZYNRSVDMGQNNPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H19O3P.C7H9N.C3H6O/c1-3-5-7-10-12(9)11-8-6-4-2;8-6-7-4-2-1-3-5-7;1-3(2)4/h9H,3-8H2,1-2H3;1-5H,6,8H2;1-2H3.
What are the key properties of dibutyl hydrogen phosphite;phenylmethanamine;propan-2-one?
dibutyl hydrogen phosphite;phenylmethanamine;propan-2-one has a molecular weight of 359.45 g/mol, XLogP of 4.58, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl hydrogen phosphite;phenylmethanamine;propan-2-one is sourced from PubChem (CID 68898928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).