but-1-ene;didecyl hydrogen phosphate;pyridine

C29H56NO4P — CID 173452560

IUPACbut-1-ene;didecyl hydrogen phosphate;pyridine
SMILESC=CCC.CCCCCCCCCCOP(=O)(O)OCCCCCCCCCC.c1ccncc1
InChIInChI=1S/C20H43O4P.C5H5N.C4H8/c1-3-5-7-9-11-13-15-17-19-23-25(21,22)24-20-18-16-14-12-10-8-6-4-2;1-2-4-6-5-3-1;1-3-4-2/h3-20H2,1-2H3,(H,21,22);1-5H;3H,1,4H2,2H3
InChIKeySGZTXEWYSGGXCG-UHFFFAOYSA-N
MW513.74 g/mol
LogP10.07
Rot. Bonds21

About but-1-ene;didecyl hydrogen phosphate;pyridine

but-1-ene;didecyl hydrogen phosphate;pyridine (PubChem CID 173452560) has the molecular formula C29H56NO4P and a molecular weight of 513.74 g/mol. Its IUPAC name is but-1-ene;didecyl hydrogen phosphate;pyridine.

Molecular Properties

Compound Namebut-1-ene;didecyl hydrogen phosphate;pyridine
PubChem CID173452560
Molecular FormulaC29H56NO4P
Molecular Weight513.74 g/mol
Exact Mass513.39
IUPAC Namebut-1-ene;didecyl hydrogen phosphate;pyridine
SMILESC=CCC.CCCCCCCCCCOP(=O)(O)OCCCCCCCCCC.c1ccncc1
InChIInChI=1S/C20H43O4P.C5H5N.C4H8/c1-3-5-7-9-11-13-15-17-19-23-25(21,22)24-20-18-16-14-12-10-8-6-4-2;1-2-4-6-5-3-1;1-3-4-2/h3-20H2,1-2H3,(H,21,22);1-5H;3H,1,4H2,2H3
InChIKeySGZTXEWYSGGXCG-UHFFFAOYSA-N
XLogP10.07
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.74
LogP ≤ 510.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of but-1-ene;didecyl hydrogen phosphate;pyridine?
The IUPAC name of but-1-ene;didecyl hydrogen phosphate;pyridine (CID 173452560) is but-1-ene;didecyl hydrogen phosphate;pyridine.
What is the SMILES notation for but-1-ene;didecyl hydrogen phosphate;pyridine?
The canonical SMILES for but-1-ene;didecyl hydrogen phosphate;pyridine is C=CCC.CCCCCCCCCCOP(=O)(O)OCCCCCCCCCC.c1ccncc1.
What is the InChIKey of but-1-ene;didecyl hydrogen phosphate;pyridine?
The InChIKey is SGZTXEWYSGGXCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H43O4P.C5H5N.C4H8/c1-3-5-7-9-11-13-15-17-19-23-25(21,22)24-20-18-16-14-12-10-8-6-4-2;1-2-4-6-5-3-1;1-3-4-2/h3-20H2,1-2H3,(H,21,22);1-5H;3H,1,4H2,2H3.
What are the key properties of but-1-ene;didecyl hydrogen phosphate;pyridine?
but-1-ene;didecyl hydrogen phosphate;pyridine has a molecular weight of 513.74 g/mol, XLogP of 10.07, 21 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for but-1-ene;didecyl hydrogen phosphate;pyridine is sourced from PubChem (CID 173452560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).