3-hexadecoxypropoxy-[(Z)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)pent-3-enyl]phosphinic acid

C29H53N2O6P — CID 15986984

IUPAC3-hexadecoxypropoxy-[(Z)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)pent-3-enyl]phosphinic acid
SMILESCCCCCCCCCCCCCCCCOCCCOP(=O)(O)CC/C=C\Cn1cc(C)c(=O)[nH]c1=O
InChIInChI=1S/C29H53N2O6P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-22-36-23-20-24-37-38(34,35)25-19-16-17-21-31-26-27(2)28(32)30-29(31)33/h16-17,26H,3-15,18-25H2,1-2H3,(H,34,35)(H,30,32,33)/b17-16-
InChIKeyZKGUXGLPOJLTEM-MSUUIHNZSA-N
MW556.73 g/mol
LogP6.88
Rot. Bonds25

About 3-hexadecoxypropoxy-[(Z)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)pent-3-enyl]phosphinic acid

3-hexadecoxypropoxy-[(Z)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)pent-3-enyl]phosphinic acid (PubChem CID 15986984) has the molecular formula C29H53N2O6P and a molecular weight of 556.73 g/mol. Its IUPAC name is 3-hexadecoxypropoxy-[(Z)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)pent-3-enyl]phosphinic acid.

Molecular Properties

Compound Name3-hexadecoxypropoxy-[(Z)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)pent-3-enyl]phosphinic acid
PubChem CID15986984
Molecular FormulaC29H53N2O6P
Molecular Weight556.73 g/mol
Exact Mass556.36
IUPAC Name3-hexadecoxypropoxy-[(Z)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)pent-3-enyl]phosphinic acid
SMILESCCCCCCCCCCCCCCCCOCCCOP(=O)(O)CC/C=C\Cn1cc(C)c(=O)[nH]c1=O
InChIInChI=1S/C29H53N2O6P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-22-36-23-20-24-37-38(34,35)25-19-16-17-21-31-26-27(2)28(32)30-29(31)33/h16-17,26H,3-15,18-25H2,1-2H3,(H,34,35)(H,30,32,33)/b17-16-
InChIKeyZKGUXGLPOJLTEM-MSUUIHNZSA-N
XLogP6.88
TPSA110.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds25
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.73
LogP ≤ 56.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Related Compounds

[3-hexadecoxypropoxy-[(Z)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)but-2-enyl]phosphoryl]oxymethyl propan-2-yl carbonate
CID 56934743
[[(E)-4-(5-bromo-2,4-dioxopyrimidin-1-yl)but-2-enyl]-(3-hexadecoxypropoxy)phosphoryl]oxymethyl propan-2-yl carbonate
CID 56934624
[(Z)-octadec-9-enoxy]-propylphosphinic acid
CID 139947162
iron;[(Z)-octadec-9-enoxy]-[(Z)-octadec-9-enyl]phosphinic acid
CID 87602188
1-[(E)-but-2-enyl]-5-methylpyrimidine-2,4-dione
CID 65438358
decyl 3-(5-methyl-2,4-dioxopyrimidin-1-yl)propanoate
CID 101049324
[(2S)-1-(2,4-dioxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-(3-hexadecoxypropoxy)phosphinic acid
CID 71555228
hexoxy(hexoxymethyl)phosphinic acid
CID 12573393
heptoxy(octadecyl)phosphinic acid
CID 139947141
hexyl(pentoxy)phosphinic acid
CID 139947056
butyl(decoxy)phosphinic acid
CID 139947140
butyl(hexoxy)phosphinic acid
CID 15271220

Frequently Asked Questions

What is the IUPAC name of 3-hexadecoxypropoxy-[(Z)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)pent-3-enyl]phosphinic acid?
The IUPAC name of 3-hexadecoxypropoxy-[(Z)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)pent-3-enyl]phosphinic acid (CID 15986984) is 3-hexadecoxypropoxy-[(Z)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)pent-3-enyl]phosphinic acid.
What is the SMILES notation for 3-hexadecoxypropoxy-[(Z)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)pent-3-enyl]phosphinic acid?
The canonical SMILES for 3-hexadecoxypropoxy-[(Z)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)pent-3-enyl]phosphinic acid is CCCCCCCCCCCCCCCCOCCCOP(=O)(O)CC/C=C\Cn1cc(C)c(=O)[nH]c1=O.
What is the InChIKey of 3-hexadecoxypropoxy-[(Z)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)pent-3-enyl]phosphinic acid?
The InChIKey is ZKGUXGLPOJLTEM-MSUUIHNZSA-N. The full InChI is InChI=1S/C29H53N2O6P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-22-36-23-20-24-37-38(34,35)25-19-16-17-21-31-26-27(2)28(32)30-29(31)33/h16-17,26H,3-15,18-25H2,1-2H3,(H,34,35)(H,30,32,33)/b17-16-.
What are the key properties of 3-hexadecoxypropoxy-[(Z)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)pent-3-enyl]phosphinic acid?
3-hexadecoxypropoxy-[(Z)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)pent-3-enyl]phosphinic acid has a molecular weight of 556.73 g/mol, XLogP of 6.88, 25 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexadecoxypropoxy-[(Z)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)pent-3-enyl]phosphinic acid is sourced from PubChem (CID 15986984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).