[1-[[(2E)-3,7-dimethylocta-2,6-dienoxy]amino]-1-oxobutan-2-yl]phosphonic acid

C14H26NO5P — CID 6475851

IUPAC[1-[[(2E)-3,7-dimethylocta-2,6-dienoxy]amino]-1-oxobutan-2-yl]phosphonic acid
SMILESCCC(C(=O)NOC/C=C(\C)CCC=C(C)C)P(=O)(O)O
InChIInChI=1S/C14H26NO5P/c1-5-13(21(17,18)19)14(16)15-20-10-9-12(4)8-6-7-11(2)3/h7,9,13H,5-6,8,10H2,1-4H3,(H,15,16)(H2,17,18,19)/b12-9+
InChIKeyMWGPOXCVKWOFFH-FMIVXFBMSA-N
MW319.34 g/mol
LogP2.68
Rot. Bonds9

About [1-[[(2E)-3,7-dimethylocta-2,6-dienoxy]amino]-1-oxobutan-2-yl]phosphonic acid

[1-[[(2E)-3,7-dimethylocta-2,6-dienoxy]amino]-1-oxobutan-2-yl]phosphonic acid (PubChem CID 6475851) has the molecular formula C14H26NO5P and a molecular weight of 319.34 g/mol. Its IUPAC name is [1-[[(2E)-3,7-dimethylocta-2,6-dienoxy]amino]-1-oxobutan-2-yl]phosphonic acid.

Molecular Properties

Compound Name[1-[[(2E)-3,7-dimethylocta-2,6-dienoxy]amino]-1-oxobutan-2-yl]phosphonic acid
PubChem CID6475851
Molecular FormulaC14H26NO5P
Molecular Weight319.34 g/mol
Exact Mass319.15
IUPAC Name[1-[[(2E)-3,7-dimethylocta-2,6-dienoxy]amino]-1-oxobutan-2-yl]phosphonic acid
SMILESCCC(C(=O)NOC/C=C(\C)CCC=C(C)C)P(=O)(O)O
InChIInChI=1S/C14H26NO5P/c1-5-13(21(17,18)19)14(16)15-20-10-9-12(4)8-6-7-11(2)3/h7,9,13H,5-6,8,10H2,1-4H3,(H,15,16)(H2,17,18,19)/b12-9+
InChIKeyMWGPOXCVKWOFFH-FMIVXFBMSA-N
XLogP2.68
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.34
LogP ≤ 52.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

hydroxy-oxo-[1-oxo-1-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxyamino)butan-2-yl]phosphanium
CID 173216626
[2-methyl-4-oxo-4-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxyamino)butan-2-yl]phosphonic acid
CID 173216504
[2-oxo-2-[[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]amino]ethyl] phosphate
CID 91935480
5,9,13-trimethyl-2-phosphonotetradeca-4,8,12-trienoic acid
CID 54211421
[(2E)-3,7-dimethylocta-2,6-dienyl] dihydrogen phosphate;phosphoric acid
CID 174363137
[(2E)-3,7-dimethylocta-2,6-dienyl] dihydrogen phosphate;3,7,11-trimethyldodeca-2,6,10-trienyl dihydrogen phosphate
CID 174760400
[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30E,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaenyl] dihydrogen phosphate
CID 11388871
[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] dihydrogen phosphate
CID 10357552
bis[(2Z)-3,7-dimethylocta-2,6-dienyl] butanedioate
CID 57495010
3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaenyl acetate
CID 78421842
(6E,10E,14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene;phosphoric acid
CID 174586289
[(2E,6Z,10E,14Z,18Z,22E,26E,30Z,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenyl] (4Z)-5,9-dimethyldeca-4,8-dienoate
CID 24837329

Frequently Asked Questions

What is the IUPAC name of [1-[[(2E)-3,7-dimethylocta-2,6-dienoxy]amino]-1-oxobutan-2-yl]phosphonic acid?
The IUPAC name of [1-[[(2E)-3,7-dimethylocta-2,6-dienoxy]amino]-1-oxobutan-2-yl]phosphonic acid (CID 6475851) is [1-[[(2E)-3,7-dimethylocta-2,6-dienoxy]amino]-1-oxobutan-2-yl]phosphonic acid.
What is the SMILES notation for [1-[[(2E)-3,7-dimethylocta-2,6-dienoxy]amino]-1-oxobutan-2-yl]phosphonic acid?
The canonical SMILES for [1-[[(2E)-3,7-dimethylocta-2,6-dienoxy]amino]-1-oxobutan-2-yl]phosphonic acid is CCC(C(=O)NOC/C=C(\C)CCC=C(C)C)P(=O)(O)O.
What is the InChIKey of [1-[[(2E)-3,7-dimethylocta-2,6-dienoxy]amino]-1-oxobutan-2-yl]phosphonic acid?
The InChIKey is MWGPOXCVKWOFFH-FMIVXFBMSA-N. The full InChI is InChI=1S/C14H26NO5P/c1-5-13(21(17,18)19)14(16)15-20-10-9-12(4)8-6-7-11(2)3/h7,9,13H,5-6,8,10H2,1-4H3,(H,15,16)(H2,17,18,19)/b12-9+.
What are the key properties of [1-[[(2E)-3,7-dimethylocta-2,6-dienoxy]amino]-1-oxobutan-2-yl]phosphonic acid?
[1-[[(2E)-3,7-dimethylocta-2,6-dienoxy]amino]-1-oxobutan-2-yl]phosphonic acid has a molecular weight of 319.34 g/mol, XLogP of 2.68, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[(2E)-3,7-dimethylocta-2,6-dienoxy]amino]-1-oxobutan-2-yl]phosphonic acid is sourced from PubChem (CID 6475851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).