4-[hydroxy-(2-hydroxy-4-methyl-3-oxopent-4-enoxy)phosphoryl]oxybutyl-trimethylazanium

C13H27NO6P+ — CID 174959993

IUPAC4-[hydroxy-(2-hydroxy-4-methyl-3-oxopent-4-enoxy)phosphoryl]oxybutyl-trimethylazanium
SMILESC=C(C)C(=O)C(O)COP(=O)(O)OCCCC[N+](C)(C)C
InChIInChI=1S/C13H26NO6P/c1-11(2)13(16)12(15)10-20-21(17,18)19-9-7-6-8-14(3,4)5/h12,15H,1,6-10H2,2-5H3/p+1
InChIKeySAHYGNVVUJRTBA-UHFFFAOYSA-O
MW324.33 g/mol
LogP1.11
Rot. Bonds11

About 4-[hydroxy-(2-hydroxy-4-methyl-3-oxopent-4-enoxy)phosphoryl]oxybutyl-trimethylazanium

4-[hydroxy-(2-hydroxy-4-methyl-3-oxopent-4-enoxy)phosphoryl]oxybutyl-trimethylazanium (PubChem CID 174959993) has the molecular formula C13H27NO6P+ and a molecular weight of 324.33 g/mol. Its IUPAC name is 4-[hydroxy-(2-hydroxy-4-methyl-3-oxopent-4-enoxy)phosphoryl]oxybutyl-trimethylazanium.

Molecular Properties

Compound Name4-[hydroxy-(2-hydroxy-4-methyl-3-oxopent-4-enoxy)phosphoryl]oxybutyl-trimethylazanium
PubChem CID174959993
Molecular FormulaC13H27NO6P+
Molecular Weight324.33 g/mol
Exact Mass324.16
IUPAC Name4-[hydroxy-(2-hydroxy-4-methyl-3-oxopent-4-enoxy)phosphoryl]oxybutyl-trimethylazanium
SMILESC=C(C)C(=O)C(O)COP(=O)(O)OCCCC[N+](C)(C)C
InChIInChI=1S/C13H26NO6P/c1-11(2)13(16)12(15)10-20-21(17,18)19-9-7-6-8-14(3,4)5/h12,15H,1,6-10H2,2-5H3/p+1
InChIKeySAHYGNVVUJRTBA-UHFFFAOYSA-O
XLogP1.11
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.33
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2-[hydroxy-[5-(2-methylprop-2-enoyloxy)pentoxy]phosphoryl]oxyethyl-trimethylazanium
CID 19378254
14-[hydroxy-(2-hydroxy-3-octadecoxypropoxy)phosphoryl]oxytetradecyl-trimethylazanium
CID 14376333
3-[hydroxy(octadecoxy)phosphoryl]oxypropyl-trimethylazanium
CID 58922759
3-[hexadecoxy(hydroxy)phosphoryl]oxypropyl-trimethylazanium
CID 23641649
4-(2-methylprop-2-enoyloxy)butyl 4-(trimethylazaniumyl)butyl phosphate
CID 87219325
2-[hydroxy(4-hydroxybutoxy)phosphoryl]oxyethyl-trimethylazanium
CID 91588858
2-[hydroxy(2-methylprop-2-enoyloxymethoxy)phosphoryl]oxyethyl-trimethylazanium
CID 59319478
3-[hydroxy(methoxy)phosphoryl]oxypropyl-trimethylazanium
CID 170122908
triethyl-[4-[hydroxy-[3-(2-methylprop-2-enoyloxy)propoxy]phosphoryl]oxybutyl]azanium
CID 87834394
[3-[butoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] 2-methylprop-2-enoate
CID 88647523
triethyl-[4-[hydroxy-[2-(2-methylprop-2-enoyloxy)ethoxy]phosphoryl]oxybutyl]azanium
CID 87833257
2-[hydroxy(11-sulfanylundecoxy)phosphoryl]oxyethyl-trimethylazanium
CID 100986698

Frequently Asked Questions

What is the IUPAC name of 4-[hydroxy-(2-hydroxy-4-methyl-3-oxopent-4-enoxy)phosphoryl]oxybutyl-trimethylazanium?
The IUPAC name of 4-[hydroxy-(2-hydroxy-4-methyl-3-oxopent-4-enoxy)phosphoryl]oxybutyl-trimethylazanium (CID 174959993) is 4-[hydroxy-(2-hydroxy-4-methyl-3-oxopent-4-enoxy)phosphoryl]oxybutyl-trimethylazanium.
What is the SMILES notation for 4-[hydroxy-(2-hydroxy-4-methyl-3-oxopent-4-enoxy)phosphoryl]oxybutyl-trimethylazanium?
The canonical SMILES for 4-[hydroxy-(2-hydroxy-4-methyl-3-oxopent-4-enoxy)phosphoryl]oxybutyl-trimethylazanium is C=C(C)C(=O)C(O)COP(=O)(O)OCCCC[N+](C)(C)C.
What is the InChIKey of 4-[hydroxy-(2-hydroxy-4-methyl-3-oxopent-4-enoxy)phosphoryl]oxybutyl-trimethylazanium?
The InChIKey is SAHYGNVVUJRTBA-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H26NO6P/c1-11(2)13(16)12(15)10-20-21(17,18)19-9-7-6-8-14(3,4)5/h12,15H,1,6-10H2,2-5H3/p+1.
What are the key properties of 4-[hydroxy-(2-hydroxy-4-methyl-3-oxopent-4-enoxy)phosphoryl]oxybutyl-trimethylazanium?
4-[hydroxy-(2-hydroxy-4-methyl-3-oxopent-4-enoxy)phosphoryl]oxybutyl-trimethylazanium has a molecular weight of 324.33 g/mol, XLogP of 1.11, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[hydroxy-(2-hydroxy-4-methyl-3-oxopent-4-enoxy)phosphoryl]oxybutyl-trimethylazanium is sourced from PubChem (CID 174959993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).