[1-[ethoxy(methyl)phosphoryl]-6,10-dimethylundeca-5,9-dienyl]phosphonic acid

C16H32O5P2 — CID 54550995

IUPAC[1-[ethoxy(methyl)phosphoryl]-6,10-dimethylundeca-5,9-dienyl]phosphonic acid
SMILESCCOP(C)(=O)C(CCCC=C(C)CCC=C(C)C)P(=O)(O)O
InChIInChI=1S/C16H32O5P2/c1-6-21-22(5,17)16(23(18,19)20)13-8-7-11-15(4)12-9-10-14(2)3/h10-11,16H,6-9,12-13H2,1-5H3,(H2,18,19,20)
InChIKeyZJXBOCWLOLZGCM-UHFFFAOYSA-N
MW366.38 g/mol
LogP5.30
Rot. Bonds11

About [1-[ethoxy(methyl)phosphoryl]-6,10-dimethylundeca-5,9-dienyl]phosphonic acid

[1-[ethoxy(methyl)phosphoryl]-6,10-dimethylundeca-5,9-dienyl]phosphonic acid (PubChem CID 54550995) has the molecular formula C16H32O5P2 and a molecular weight of 366.38 g/mol. Its IUPAC name is [1-[ethoxy(methyl)phosphoryl]-6,10-dimethylundeca-5,9-dienyl]phosphonic acid.

Molecular Properties

Compound Name[1-[ethoxy(methyl)phosphoryl]-6,10-dimethylundeca-5,9-dienyl]phosphonic acid
PubChem CID54550995
Molecular FormulaC16H32O5P2
Molecular Weight366.38 g/mol
Exact Mass366.17
IUPAC Name[1-[ethoxy(methyl)phosphoryl]-6,10-dimethylundeca-5,9-dienyl]phosphonic acid
SMILESCCOP(C)(=O)C(CCCC=C(C)CCC=C(C)C)P(=O)(O)O
InChIInChI=1S/C16H32O5P2/c1-6-21-22(5,17)16(23(18,19)20)13-8-7-11-15(4)12-9-10-14(2)3/h10-11,16H,6-9,12-13H2,1-5H3,(H2,18,19,20)
InChIKeyZJXBOCWLOLZGCM-UHFFFAOYSA-N
XLogP5.30
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.38
LogP ≤ 55.30
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'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[(5E,9E)-1-[hydroxy(methyl)phosphoryl]-6,10,14-trimethylpentadeca-5,9,13-trienyl]phosphonic acid
CID 10386617
(6E,10E)-14,14-bis(diethoxyphosphoryl)-2,6,10-trimethyltetradeca-2,6,10-triene
CID 139611461
(6,10-dimethyl-1-phosphonoundeca-5,9-dienyl)-formyl-dihydroxyphosphanium
CID 57322273
[(5E)-1-diethoxyphosphoryl-6,10-dimethylundeca-5,9-dienyl]-ethoxy-oxophosphanium
CID 10024415
1-[ethoxy(methoxymethyl)phosphoryl]-6,10,14-trimethylpentadeca-5,9,13-triene-1-sulfonic acid
CID 54163485
(6E)-9-diethoxyphosphoryl-2,6-dimethylnona-2,6-diene
CID 11335218
(6E,10E)-7,11,15-trimethyl-2-(phosphonomethyl)hexadeca-6,10,14-trienoic acid
CID 22404035
(5E,9E,13E)-6,10,14-trimethyl-1-phosphonohexadeca-5,9,13-triene-1-sulfonic acid
CID 100914126
(6E,10E,14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene;phosphoric acid
CID 174586289
(6E)-9-di(propan-2-yloxy)phosphoryl-2,6-dimethyl-9-[methyl(propan-2-yloxy)phosphoryl]nona-2,6-diene
CID 134930416
[[(8E)-1-bis(trimethylsilyloxy)phosphoryl-9,13-dimethyltetradeca-8,12-dienyl]-trimethylsilyloxyphosphoryl]oxy-trimethylsilane
CID 11765041
[(3E,7E)-1-[hydroxy(phosphonomethyl)phosphoryl]-4,8,12-trimethyltrideca-3,7,11-trienyl]phosphonic acid
CID 10484367

Frequently Asked Questions

What is the IUPAC name of [1-[ethoxy(methyl)phosphoryl]-6,10-dimethylundeca-5,9-dienyl]phosphonic acid?
The IUPAC name of [1-[ethoxy(methyl)phosphoryl]-6,10-dimethylundeca-5,9-dienyl]phosphonic acid (CID 54550995) is [1-[ethoxy(methyl)phosphoryl]-6,10-dimethylundeca-5,9-dienyl]phosphonic acid.
What is the SMILES notation for [1-[ethoxy(methyl)phosphoryl]-6,10-dimethylundeca-5,9-dienyl]phosphonic acid?
The canonical SMILES for [1-[ethoxy(methyl)phosphoryl]-6,10-dimethylundeca-5,9-dienyl]phosphonic acid is CCOP(C)(=O)C(CCCC=C(C)CCC=C(C)C)P(=O)(O)O.
What is the InChIKey of [1-[ethoxy(methyl)phosphoryl]-6,10-dimethylundeca-5,9-dienyl]phosphonic acid?
The InChIKey is ZJXBOCWLOLZGCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32O5P2/c1-6-21-22(5,17)16(23(18,19)20)13-8-7-11-15(4)12-9-10-14(2)3/h10-11,16H,6-9,12-13H2,1-5H3,(H2,18,19,20).
What are the key properties of [1-[ethoxy(methyl)phosphoryl]-6,10-dimethylundeca-5,9-dienyl]phosphonic acid?
[1-[ethoxy(methyl)phosphoryl]-6,10-dimethylundeca-5,9-dienyl]phosphonic acid has a molecular weight of 366.38 g/mol, XLogP of 5.30, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[ethoxy(methyl)phosphoryl]-6,10-dimethylundeca-5,9-dienyl]phosphonic acid is sourced from PubChem (CID 54550995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).