[2-methyl-4-oxo-4-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxyamino)butan-2-yl]phosphonic acid

C25H44NO5P — CID 173216504

IUPAC[2-methyl-4-oxo-4-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxyamino)butan-2-yl]phosphonic acid
SMILESCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCONC(=O)CC(C)(C)P(=O)(O)O
InChIInChI=1S/C25H44NO5P/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-16-23(5)17-18-31-26-24(27)19-25(6,7)32(28,29)30/h11,13,15,17H,8-10,12,14,16,18-19H2,1-7H3,(H,26,27)(H2,28,29,30)
InChIKeySNQKIFVLRVQSRW-UHFFFAOYSA-N
MW469.60 g/mol
LogP6.53
Rot. Bonds15

About [2-methyl-4-oxo-4-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxyamino)butan-2-yl]phosphonic acid

[2-methyl-4-oxo-4-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxyamino)butan-2-yl]phosphonic acid (PubChem CID 173216504) has the molecular formula C25H44NO5P and a molecular weight of 469.60 g/mol. Its IUPAC name is [2-methyl-4-oxo-4-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxyamino)butan-2-yl]phosphonic acid.

Molecular Properties

Compound Name[2-methyl-4-oxo-4-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxyamino)butan-2-yl]phosphonic acid
PubChem CID173216504
Molecular FormulaC25H44NO5P
Molecular Weight469.60 g/mol
Exact Mass469.30
IUPAC Name[2-methyl-4-oxo-4-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxyamino)butan-2-yl]phosphonic acid
SMILESCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCONC(=O)CC(C)(C)P(=O)(O)O
InChIInChI=1S/C25H44NO5P/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-16-23(5)17-18-31-26-24(27)19-25(6,7)32(28,29)30/h11,13,15,17H,8-10,12,14,16,18-19H2,1-7H3,(H,26,27)(H2,28,29,30)
InChIKeySNQKIFVLRVQSRW-UHFFFAOYSA-N
XLogP6.53
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.60
LogP ≤ 56.53
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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Related Compounds

[2-oxo-2-[[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]amino]ethyl] phosphate
CID 91935480
[1-[[(2E)-3,7-dimethylocta-2,6-dienoxy]amino]-1-oxobutan-2-yl]phosphonic acid
CID 6475851
[(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
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
tris[(2Z,6Z,10Z)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl] phosphate
CID 122511254
5,9,13,17-tetramethyloctadeca-4,8,12,16-tetraenamide
CID 173416553
N-[(2E,6E,10E)-3,7,11,13-tetramethylhexadeca-2,6,10,14-tetraenoxy]butanamide
CID 173290198
[(2E)-3,7-dimethylocta-2,6-dienyl] dihydrogen phosphate;phosphoric acid
CID 174363137

Frequently Asked Questions

What is the IUPAC name of [2-methyl-4-oxo-4-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxyamino)butan-2-yl]phosphonic acid?
The IUPAC name of [2-methyl-4-oxo-4-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxyamino)butan-2-yl]phosphonic acid (CID 173216504) is [2-methyl-4-oxo-4-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxyamino)butan-2-yl]phosphonic acid.
What is the SMILES notation for [2-methyl-4-oxo-4-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxyamino)butan-2-yl]phosphonic acid?
The canonical SMILES for [2-methyl-4-oxo-4-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxyamino)butan-2-yl]phosphonic acid is CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCONC(=O)CC(C)(C)P(=O)(O)O.
What is the InChIKey of [2-methyl-4-oxo-4-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxyamino)butan-2-yl]phosphonic acid?
The InChIKey is SNQKIFVLRVQSRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H44NO5P/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-16-23(5)17-18-31-26-24(27)19-25(6,7)32(28,29)30/h11,13,15,17H,8-10,12,14,16,18-19H2,1-7H3,(H,26,27)(H2,28,29,30).
What are the key properties of [2-methyl-4-oxo-4-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxyamino)butan-2-yl]phosphonic acid?
[2-methyl-4-oxo-4-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxyamino)butan-2-yl]phosphonic acid has a molecular weight of 469.60 g/mol, XLogP of 6.53, 15 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-4-oxo-4-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxyamino)butan-2-yl]phosphonic acid is sourced from PubChem (CID 173216504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).