1-[3-[methoxy(prop-2-enyl)phosphoryl]oxypropoxy]hexadecane

C23H47O4P — CID 124635215

IUPAC1-[3-[methoxy(prop-2-enyl)phosphoryl]oxypropoxy]hexadecane
SMILESC=CC[P@](=O)(OC)OCCCOCCCCCCCCCCCCCCCC
InChIInChI=1S/C23H47O4P/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-20-26-21-19-22-27-28(24,25-3)23-5-2/h5H,2,4,6-23H2,1,3H3/t28-/m0/s1
InChIKeyLIRATVUNGXHPJH-NDEPHWFRSA-N
MW418.60 g/mol
LogP7.92
Rot. Bonds23

About 1-[3-[methoxy(prop-2-enyl)phosphoryl]oxypropoxy]hexadecane

1-[3-[methoxy(prop-2-enyl)phosphoryl]oxypropoxy]hexadecane (PubChem CID 124635215) has the molecular formula C23H47O4P and a molecular weight of 418.60 g/mol. Its IUPAC name is 1-[3-[methoxy(prop-2-enyl)phosphoryl]oxypropoxy]hexadecane.

Molecular Properties

Compound Name1-[3-[methoxy(prop-2-enyl)phosphoryl]oxypropoxy]hexadecane
PubChem CID124635215
Molecular FormulaC23H47O4P
Molecular Weight418.60 g/mol
Exact Mass418.32
IUPAC Name1-[3-[methoxy(prop-2-enyl)phosphoryl]oxypropoxy]hexadecane
SMILESC=CC[P@](=O)(OC)OCCCOCCCCCCCCCCCCCCCC
InChIInChI=1S/C23H47O4P/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-20-26-21-19-22-27-28(24,25-3)23-5-2/h5H,2,4,6-23H2,1,3H3/t28-/m0/s1
InChIKeyLIRATVUNGXHPJH-NDEPHWFRSA-N
XLogP7.92
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds23
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.60
LogP ≤ 57.92
H-Bond Donors ≤ 50
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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Related Compounds

1-[hexoxy(prop-2-enyl)phosphoryl]oxyhexane
CID 54567675
1-[heptoxy(prop-2-enyl)phosphoryl]oxyheptane
CID 176894700
1-[decyl(methoxy)phosphoryl]oxydecane
CID 174626328
tris(3-pentadecoxypropyl) phosphate
CID 126525532
1-[dodecoxy(ethyl)phosphoryl]oxydodecane
CID 154323164
1-[ethyl(octoxy)phosphoryl]oxyoctane
CID 574233
N-(2-dihexoxyphosphorylethylidene)hydroxylamine
CID 169084780
1,14-bis[[ethenyl(pentoxy)phosphoryl]oxy]tetradecane
CID 156751885
1,10-bis[[ethenyl(pentoxy)phosphoryl]oxy]decane
CID 156751855
1-(3-octoxypropoxy)nonane
CID 123372111
icosyl bis(tridec-12-enyl) phosphate
CID 156683093
1-[butyl(hexoxy)phosphoryl]oxyoctadecane
CID 91716589

Frequently Asked Questions

What is the IUPAC name of 1-[3-[methoxy(prop-2-enyl)phosphoryl]oxypropoxy]hexadecane?
The IUPAC name of 1-[3-[methoxy(prop-2-enyl)phosphoryl]oxypropoxy]hexadecane (CID 124635215) is 1-[3-[methoxy(prop-2-enyl)phosphoryl]oxypropoxy]hexadecane.
What is the SMILES notation for 1-[3-[methoxy(prop-2-enyl)phosphoryl]oxypropoxy]hexadecane?
The canonical SMILES for 1-[3-[methoxy(prop-2-enyl)phosphoryl]oxypropoxy]hexadecane is C=CC[P@](=O)(OC)OCCCOCCCCCCCCCCCCCCCC.
What is the InChIKey of 1-[3-[methoxy(prop-2-enyl)phosphoryl]oxypropoxy]hexadecane?
The InChIKey is LIRATVUNGXHPJH-NDEPHWFRSA-N. The full InChI is InChI=1S/C23H47O4P/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-20-26-21-19-22-27-28(24,25-3)23-5-2/h5H,2,4,6-23H2,1,3H3/t28-/m0/s1.
What are the key properties of 1-[3-[methoxy(prop-2-enyl)phosphoryl]oxypropoxy]hexadecane?
1-[3-[methoxy(prop-2-enyl)phosphoryl]oxypropoxy]hexadecane has a molecular weight of 418.60 g/mol, XLogP of 7.92, 23 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[methoxy(prop-2-enyl)phosphoryl]oxypropoxy]hexadecane is sourced from PubChem (CID 124635215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).