butyl 5-cyanooctan-4-yl hydrogen phosphate

C13H26NO4P — CID 90475734

IUPACbutyl 5-cyanooctan-4-yl hydrogen phosphate
SMILESCCCCOP(=O)(O)OC(CCC)C(C#N)CCC
InChIInChI=1S/C13H26NO4P/c1-4-7-10-17-19(15,16)18-13(9-6-3)12(11-14)8-5-2/h12-13H,4-10H2,1-3H3,(H,15,16)
InChIKeyDAPKYBYPXBUDNZ-UHFFFAOYSA-N
MW291.33 g/mol
LogP4.03
Rot. Bonds11

About butyl 5-cyanooctan-4-yl hydrogen phosphate

butyl 5-cyanooctan-4-yl hydrogen phosphate (PubChem CID 90475734) has the molecular formula C13H26NO4P and a molecular weight of 291.33 g/mol. Its IUPAC name is butyl 5-cyanooctan-4-yl hydrogen phosphate.

Molecular Properties

Compound Namebutyl 5-cyanooctan-4-yl hydrogen phosphate
PubChem CID90475734
Molecular FormulaC13H26NO4P
Molecular Weight291.33 g/mol
Exact Mass291.16
IUPAC Namebutyl 5-cyanooctan-4-yl hydrogen phosphate
SMILESCCCCOP(=O)(O)OC(CCC)C(C#N)CCC
InChIInChI=1S/C13H26NO4P/c1-4-7-10-17-19(15,16)18-13(9-6-3)12(11-14)8-5-2/h12-13H,4-10H2,1-3H3,(H,15,16)
InChIKeyDAPKYBYPXBUDNZ-UHFFFAOYSA-N
XLogP4.03
TPSA79.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.33
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze butyl 5-cyanooctan-4-yl hydrogen phosphate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-ethyloctan-4-yl pentyl hydrogen phosphate
CID 59775726
dibutyl hydrogen phosphate
CID 158586372
lithium;dibutyl hydrogen phosphate;hydride
CID 174759631
butyl 3-hydroxybutyl hydrogen phosphate
CID 71322607
nonan-5-yl octadecyl hydrogen phosphate
CID 89345208
icosyl nonadecan-10-yl hydrogen phosphate
CID 54370595
butyl heptyl hydrogen phosphate
CID 86151412
1-[hexadecoxy(hydroxy)phosphoryl]oxybutyl-trimethylazanium
CID 156631411
6-[hexadecoxy(hydroxy)phosphoryl]oxyhexyl propan-2-yl hydrogen phosphate
CID 153443822
butyl phosphono hydrogen phosphate
CID 22278195
butoxy-(4-cyano-4-ethoxybutyl)phosphinic acid
CID 150322262
4-[butoxy(methyl)phosphoryl]-2-hydroxybutanenitrile
CID 126709938

Frequently Asked Questions

What is the IUPAC name of butyl 5-cyanooctan-4-yl hydrogen phosphate?
The IUPAC name of butyl 5-cyanooctan-4-yl hydrogen phosphate (CID 90475734) is butyl 5-cyanooctan-4-yl hydrogen phosphate.
What is the SMILES notation for butyl 5-cyanooctan-4-yl hydrogen phosphate?
The canonical SMILES for butyl 5-cyanooctan-4-yl hydrogen phosphate is CCCCOP(=O)(O)OC(CCC)C(C#N)CCC.
What is the InChIKey of butyl 5-cyanooctan-4-yl hydrogen phosphate?
The InChIKey is DAPKYBYPXBUDNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26NO4P/c1-4-7-10-17-19(15,16)18-13(9-6-3)12(11-14)8-5-2/h12-13H,4-10H2,1-3H3,(H,15,16).
What are the key properties of butyl 5-cyanooctan-4-yl hydrogen phosphate?
butyl 5-cyanooctan-4-yl hydrogen phosphate has a molecular weight of 291.33 g/mol, XLogP of 4.03, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 5-cyanooctan-4-yl hydrogen phosphate is sourced from PubChem (CID 90475734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).