[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenyl] phosphono carbonate

C19H28NO8P — CID 130380968

IUPAC[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenyl] phosphono carbonate
SMILESCOc1cc(CNC(=O)CCCC/C=C/C(C)C)ccc1OC(=O)OP(=O)(O)O
InChIInChI=1S/C19H28NO8P/c1-14(2)8-6-4-5-7-9-18(21)20-13-15-10-11-16(17(12-15)26-3)27-19(22)28-29(23,24)25/h6,8,10-12,14H,4-5,7,9,13H2,1-3H3,(H,20,21)(H2,23,24,25)/b8-6+
InChIKeyLFKFNPGWLYAHHT-SOFGYWHQSA-N
MW429.41 g/mol
LogP3.69
Rot. Bonds11

About [2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenyl] phosphono carbonate

[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenyl] phosphono carbonate (PubChem CID 130380968) has the molecular formula C19H28NO8P and a molecular weight of 429.41 g/mol. Its IUPAC name is [2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenyl] phosphono carbonate.

Molecular Properties

Compound Name[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenyl] phosphono carbonate
PubChem CID130380968
Molecular FormulaC19H28NO8P
Molecular Weight429.41 g/mol
Exact Mass429.16
IUPAC Name[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenyl] phosphono carbonate
SMILESCOc1cc(CNC(=O)CCCC/C=C/C(C)C)ccc1OC(=O)OP(=O)(O)O
InChIInChI=1S/C19H28NO8P/c1-14(2)8-6-4-5-7-9-18(21)20-13-15-10-11-16(17(12-15)26-3)27-19(22)28-29(23,24)25/h6,8,10-12,14H,4-5,7,9,13H2,1-3H3,(H,20,21)(H2,23,24,25)/b8-6+
InChIKeyLFKFNPGWLYAHHT-SOFGYWHQSA-N
XLogP3.69
TPSA131.39 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.41
LogP ≤ 53.69
H-Bond Donors ≤ 53
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': 'phenyl_carbonate', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

1-[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenoxy]ethyl dihydrogen phosphate
CID 130380983
[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenoxy]carbonyloxymethyl 2-hydroxypropanoate
CID 130381225
(E)-N-[[3-methoxy-4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-8-methylnon-6-enamide
CID 121355253
[3-[[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenoxy]carbonyloxymethoxy]-3-oxopropyl]-trimethylazanium
CID 130381086
1-[2-(dimethylamino)-2-oxoethoxy]ethyl [2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenyl] carbonate
CID 130381092
(2S)-2-[[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenoxy]carbonylamino]-3-methylbutanoic acid
CID 130380980
[2-methoxy-4-[(8-methylnon-6-enoylamino)methyl]phenyl] 2-nitrooxyacetate
CID 141228828
[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenyl] N-[(1-amino-1-oxopropan-2-yl)oxymethyl]carbamate
CID 130381089
2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]benzoic acid
CID 141159434
(4,5-dimethoxy-2-nitrophenyl)methyl [2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenyl] carbonate
CID 88979114
[2-methoxy-4-[[[(Z)-8-methylnon-6-enoyl]amino]methyl]phenoxy]methyl dihydrogen phosphite
CID 145358660
[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenoxy]methyl dihydrogen phosphite
CID 145358657

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenyl] phosphono carbonate?
The IUPAC name of [2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenyl] phosphono carbonate (CID 130380968) is [2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenyl] phosphono carbonate.
What is the SMILES notation for [2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenyl] phosphono carbonate?
The canonical SMILES for [2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenyl] phosphono carbonate is COc1cc(CNC(=O)CCCC/C=C/C(C)C)ccc1OC(=O)OP(=O)(O)O.
What is the InChIKey of [2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenyl] phosphono carbonate?
The InChIKey is LFKFNPGWLYAHHT-SOFGYWHQSA-N. The full InChI is InChI=1S/C19H28NO8P/c1-14(2)8-6-4-5-7-9-18(21)20-13-15-10-11-16(17(12-15)26-3)27-19(22)28-29(23,24)25/h6,8,10-12,14H,4-5,7,9,13H2,1-3H3,(H,20,21)(H2,23,24,25)/b8-6+.
What are the key properties of [2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenyl] phosphono carbonate?
[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenyl] phosphono carbonate has a molecular weight of 429.41 g/mol, XLogP of 3.69, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenyl] phosphono carbonate is sourced from PubChem (CID 130380968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).