[2-methoxy-4-[[[(Z)-8-methylnon-6-enoyl]amino]methyl]phenoxy]methyl dihydrogen phosphite

C19H30NO6P — CID 145358660

IUPAC[2-methoxy-4-[[[(Z)-8-methylnon-6-enoyl]amino]methyl]phenoxy]methyl dihydrogen phosphite
SMILESCOc1cc(CNC(=O)CCCC/C=C\C(C)C)ccc1OCOP(O)O
InChIInChI=1S/C19H30NO6P/c1-15(2)8-6-4-5-7-9-19(21)20-13-16-10-11-17(18(12-16)24-3)25-14-26-27(22)23/h6,8,10-12,15,22-23H,4-5,7,9,13-14H2,1-3H3,(H,20,21)/b8-6-
InChIKeyNWAWGJCDWATOQD-VURMDHGXSA-N
MW399.42 g/mol
LogP3.65
Rot. Bonds13

About [2-methoxy-4-[[[(Z)-8-methylnon-6-enoyl]amino]methyl]phenoxy]methyl dihydrogen phosphite

[2-methoxy-4-[[[(Z)-8-methylnon-6-enoyl]amino]methyl]phenoxy]methyl dihydrogen phosphite (PubChem CID 145358660) has the molecular formula C19H30NO6P and a molecular weight of 399.42 g/mol. Its IUPAC name is [2-methoxy-4-[[[(Z)-8-methylnon-6-enoyl]amino]methyl]phenoxy]methyl dihydrogen phosphite.

Molecular Properties

Compound Name[2-methoxy-4-[[[(Z)-8-methylnon-6-enoyl]amino]methyl]phenoxy]methyl dihydrogen phosphite
PubChem CID145358660
Molecular FormulaC19H30NO6P
Molecular Weight399.42 g/mol
Exact Mass399.18
IUPAC Name[2-methoxy-4-[[[(Z)-8-methylnon-6-enoyl]amino]methyl]phenoxy]methyl dihydrogen phosphite
SMILESCOc1cc(CNC(=O)CCCC/C=C\C(C)C)ccc1OCOP(O)O
InChIInChI=1S/C19H30NO6P/c1-15(2)8-6-4-5-7-9-19(21)20-13-16-10-11-17(18(12-16)24-3)25-14-26-27(22)23/h6,8,10-12,15,22-23H,4-5,7,9,13-14H2,1-3H3,(H,20,21)/b8-6-
InChIKeyNWAWGJCDWATOQD-VURMDHGXSA-N
XLogP3.65
TPSA97.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.42
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenoxy]methyl dihydrogen phosphite
CID 145358657
[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenoxy]methyl hydrogen sulfite
CID 145358669
(E)-N-[[3-methoxy-4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-8-methylnon-6-enamide
CID 121355253
2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]benzoic acid
CID 141159434
(E)-N-[[4-[(4-hydroxysulfanyloxyphenyl)methoxy]-3-methoxyphenyl]methyl]-8-methylnon-6-enamide
CID 145358648
[4-[[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenoxy]methyl]phenyl] hydrogen sulfate
CID 130381022
[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenoxy]carbonyloxymethyl 2-hydroxypropanoate
CID 130381225
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]phenyl] phosphono carbonate
CID 130380968
[2-methoxy-4-[(8-methylnon-6-enoylamino)methyl]phenyl] 2-nitrooxyacetate
CID 141228828
(2S)-2-[[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenoxy]carbonylamino]-3-methylbutanoic acid
CID 130380980
4-(aminomethyl)-2-methoxyphenol;N-[(4-hydroxy-3-methoxyphenyl)methyl]-8-methylnon-6-enamide
CID 174887976

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-[[[(Z)-8-methylnon-6-enoyl]amino]methyl]phenoxy]methyl dihydrogen phosphite?
The IUPAC name of [2-methoxy-4-[[[(Z)-8-methylnon-6-enoyl]amino]methyl]phenoxy]methyl dihydrogen phosphite (CID 145358660) is [2-methoxy-4-[[[(Z)-8-methylnon-6-enoyl]amino]methyl]phenoxy]methyl dihydrogen phosphite.
What is the SMILES notation for [2-methoxy-4-[[[(Z)-8-methylnon-6-enoyl]amino]methyl]phenoxy]methyl dihydrogen phosphite?
The canonical SMILES for [2-methoxy-4-[[[(Z)-8-methylnon-6-enoyl]amino]methyl]phenoxy]methyl dihydrogen phosphite is COc1cc(CNC(=O)CCCC/C=C\C(C)C)ccc1OCOP(O)O.
What is the InChIKey of [2-methoxy-4-[[[(Z)-8-methylnon-6-enoyl]amino]methyl]phenoxy]methyl dihydrogen phosphite?
The InChIKey is NWAWGJCDWATOQD-VURMDHGXSA-N. The full InChI is InChI=1S/C19H30NO6P/c1-15(2)8-6-4-5-7-9-19(21)20-13-16-10-11-17(18(12-16)24-3)25-14-26-27(22)23/h6,8,10-12,15,22-23H,4-5,7,9,13-14H2,1-3H3,(H,20,21)/b8-6-.
What are the key properties of [2-methoxy-4-[[[(Z)-8-methylnon-6-enoyl]amino]methyl]phenoxy]methyl dihydrogen phosphite?
[2-methoxy-4-[[[(Z)-8-methylnon-6-enoyl]amino]methyl]phenoxy]methyl dihydrogen phosphite has a molecular weight of 399.42 g/mol, XLogP of 3.65, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-[[[(Z)-8-methylnon-6-enoyl]amino]methyl]phenoxy]methyl dihydrogen phosphite is sourced from PubChem (CID 145358660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).