potassium;hexadecyl dihydrogen phosphate;2-methoxy-3-phenylprop-2-enoate

C26H44KO7P — CID 67283735

IUPACpotassium;hexadecyl dihydrogen phosphate;2-methoxy-3-phenylprop-2-enoate
SMILESCCCCCCCCCCCCCCCCOP(=O)(O)O.COC(=Cc1ccccc1)C(=O)[O-].[K+]
InChIInChI=1S/C16H35O4P.C10H10O3.K/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-21(17,18)19;1-13-9(10(11)12)7-8-5-3-2-4-6-8;/h2-16H2,1H3,(H2,17,18,19);2-7H,1H3,(H,11,12);/q;;+1/p-1
InChIKeyQJMGWZRKCGBNAL-UHFFFAOYSA-M
MW538.70 g/mol
LogP3.00
Rot. Bonds19

About potassium;hexadecyl dihydrogen phosphate;2-methoxy-3-phenylprop-2-enoate

potassium;hexadecyl dihydrogen phosphate;2-methoxy-3-phenylprop-2-enoate (PubChem CID 67283735) has the molecular formula C26H44KO7P and a molecular weight of 538.70 g/mol. Its IUPAC name is potassium;hexadecyl dihydrogen phosphate;2-methoxy-3-phenylprop-2-enoate.

Molecular Properties

Compound Namepotassium;hexadecyl dihydrogen phosphate;2-methoxy-3-phenylprop-2-enoate
PubChem CID67283735
Molecular FormulaC26H44KO7P
Molecular Weight538.70 g/mol
Exact Mass538.25
IUPAC Namepotassium;hexadecyl dihydrogen phosphate;2-methoxy-3-phenylprop-2-enoate
SMILESCCCCCCCCCCCCCCCCOP(=O)(O)O.COC(=Cc1ccccc1)C(=O)[O-].[K+]
InChIInChI=1S/C16H35O4P.C10H10O3.K/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-21(17,18)19;1-13-9(10(11)12)7-8-5-3-2-4-6-8;/h2-16H2,1H3,(H2,17,18,19);2-7H,1H3,(H,11,12);/q;;+1/p-1
InChIKeyQJMGWZRKCGBNAL-UHFFFAOYSA-M
XLogP3.00
TPSA116.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.70
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

decyl 2-methoxy-3-phenylprop-2-enoate
CID 164571010
zinc;octyl 2-methoxy-3-phenylprop-2-enoate;oxygen(2-)
CID 158496796
2-methoxy-3-phenylprop-2-enoic acid;octyl 2-methoxy-3-phenylprop-2-enoate
CID 162017685
2-methoxy-N-octyl-3-phenylprop-2-enamide
CID 69178102
pentatriacontyl dihydrogen phosphate
CID 164897229
heptyl dihydrogen phosphate;octyl dihydrogen phosphate
CID 160757103
octatriacontyl dihydrogen phosphate
CID 140979287
hexadecyl dihydrogen phosphate;tetradecyl dihydrogen phosphate
CID 159430233
(8-nonyl-8-phenylheptadecyl) dihydrogen phosphate
CID 141475545
hexyl dihydrogen phosphate;neodymium
CID 174801976
iron;octadecyl dihydrogen phosphate
CID 175059517
dodecyl dihydrogen phosphate;indigane
CID 173026750

Frequently Asked Questions

What is the IUPAC name of potassium;hexadecyl dihydrogen phosphate;2-methoxy-3-phenylprop-2-enoate?
The IUPAC name of potassium;hexadecyl dihydrogen phosphate;2-methoxy-3-phenylprop-2-enoate (CID 67283735) is potassium;hexadecyl dihydrogen phosphate;2-methoxy-3-phenylprop-2-enoate.
What is the SMILES notation for potassium;hexadecyl dihydrogen phosphate;2-methoxy-3-phenylprop-2-enoate?
The canonical SMILES for potassium;hexadecyl dihydrogen phosphate;2-methoxy-3-phenylprop-2-enoate is CCCCCCCCCCCCCCCCOP(=O)(O)O.COC(=Cc1ccccc1)C(=O)[O-].[K+].
What is the InChIKey of potassium;hexadecyl dihydrogen phosphate;2-methoxy-3-phenylprop-2-enoate?
The InChIKey is QJMGWZRKCGBNAL-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H35O4P.C10H10O3.K/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-21(17,18)19;1-13-9(10(11)12)7-8-5-3-2-4-6-8;/h2-16H2,1H3,(H2,17,18,19);2-7H,1H3,(H,11,12);/q;;+1/p-1.
What are the key properties of potassium;hexadecyl dihydrogen phosphate;2-methoxy-3-phenylprop-2-enoate?
potassium;hexadecyl dihydrogen phosphate;2-methoxy-3-phenylprop-2-enoate has a molecular weight of 538.70 g/mol, XLogP of 3.00, 19 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for potassium;hexadecyl dihydrogen phosphate;2-methoxy-3-phenylprop-2-enoate is sourced from PubChem (CID 67283735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).