2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]benzoic acid

C19H27NO4 — CID 141159434

IUPAC2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]benzoic acid
SMILESCOc1cc(CNC(=O)CCCC/C=C/C(C)C)ccc1C(=O)O
InChIInChI=1S/C19H27NO4/c1-14(2)8-6-4-5-7-9-18(21)20-13-15-10-11-16(19(22)23)17(12-15)24-3/h6,8,10-12,14H,4-5,7,9,13H2,1-3H3,(H,20,21)(H,22,23)/b8-6+
InChIKeyGJJRDOJBSLSISY-SOFGYWHQSA-N
MW333.43 g/mol
LogP3.78
Rot. Bonds10

About 2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]benzoic acid

2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]benzoic acid (PubChem CID 141159434) has the molecular formula C19H27NO4 and a molecular weight of 333.43 g/mol. Its IUPAC name is 2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]benzoic acid
PubChem CID141159434
Molecular FormulaC19H27NO4
Molecular Weight333.43 g/mol
Exact Mass333.19
IUPAC Name2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]benzoic acid
SMILESCOc1cc(CNC(=O)CCCC/C=C/C(C)C)ccc1C(=O)O
InChIInChI=1S/C19H27NO4/c1-14(2)8-6-4-5-7-9-18(21)20-13-15-10-11-16(19(22)23)17(12-15)24-3/h6,8,10-12,14H,4-5,7,9,13H2,1-3H3,(H,20,21)(H,22,23)/b8-6+
InChIKeyGJJRDOJBSLSISY-SOFGYWHQSA-N
XLogP3.78
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(E)-N-[[3-methoxy-4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-8-methylnon-6-enamide
CID 121355253
4-(aminomethyl)-2-methoxyphenol;N-[(4-hydroxy-3-methoxyphenyl)methyl]-8-methylnon-6-enamide
CID 174887976
8-hydroxy-N-[(4-hydroxy-3-methoxyphenyl)methyl]non-6-enamide
CID 162817846
(2S)-2-[[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenoxy]carbonylamino]-3-methylbutanoic acid
CID 130380980
[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenoxy]methyl dihydrogen phosphite
CID 145358657
[2-methoxy-4-[[[(Z)-8-methylnon-6-enoyl]amino]methyl]phenoxy]methyl dihydrogen phosphite
CID 145358660
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]methyl hydrogen sulfite
CID 145358669
[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenyl] phosphono carbonate
CID 130380968
[4-[[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenoxy]methyl]phenyl] hydrogen sulfate
CID 130381022
2-(diethylamino)-2-[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenyl]propanoic acid
CID 175117743
[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenoxy]carbonyloxymethyl 2-hydroxypropanoate
CID 130381225

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]benzoic acid?
The IUPAC name of 2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]benzoic acid (CID 141159434) is 2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]benzoic acid.
What is the SMILES notation for 2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]benzoic acid?
The canonical SMILES for 2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]benzoic acid is COc1cc(CNC(=O)CCCC/C=C/C(C)C)ccc1C(=O)O.
What is the InChIKey of 2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]benzoic acid?
The InChIKey is GJJRDOJBSLSISY-SOFGYWHQSA-N. The full InChI is InChI=1S/C19H27NO4/c1-14(2)8-6-4-5-7-9-18(21)20-13-15-10-11-16(19(22)23)17(12-15)24-3/h6,8,10-12,14H,4-5,7,9,13H2,1-3H3,(H,20,21)(H,22,23)/b8-6+.
What are the key properties of 2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]benzoic acid?
2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]benzoic acid has a molecular weight of 333.43 g/mol, XLogP of 3.78, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]benzoic acid is sourced from PubChem (CID 141159434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).