[7,11-dimethyldodeca-6,10-dienoxymethyl(propan-2-yloxy)phosphoryl]methylphosphonic acid

C19H38O6P2 — CID 54138303

IUPAC[7,11-dimethyldodeca-6,10-dienoxymethyl(propan-2-yloxy)phosphoryl]methylphosphonic acid
SMILESCC(C)=CCCC(C)=CCCCCCOCP(=O)(CP(=O)(O)O)OC(C)C
InChIInChI=1S/C19H38O6P2/c1-17(2)11-10-13-19(5)12-8-6-7-9-14-24-15-26(20,25-18(3)4)16-27(21,22)23/h11-12,18H,6-10,13-16H2,1-5H3,(H2,21,22,23)
InChIKeyNZGXVPCBLWLHHR-UHFFFAOYSA-N
MW424.46 g/mol
LogP6.05
Rot. Bonds15

About [7,11-dimethyldodeca-6,10-dienoxymethyl(propan-2-yloxy)phosphoryl]methylphosphonic acid

[7,11-dimethyldodeca-6,10-dienoxymethyl(propan-2-yloxy)phosphoryl]methylphosphonic acid (PubChem CID 54138303) has the molecular formula C19H38O6P2 and a molecular weight of 424.46 g/mol. Its IUPAC name is [7,11-dimethyldodeca-6,10-dienoxymethyl(propan-2-yloxy)phosphoryl]methylphosphonic acid.

Molecular Properties

Compound Name[7,11-dimethyldodeca-6,10-dienoxymethyl(propan-2-yloxy)phosphoryl]methylphosphonic acid
PubChem CID54138303
Molecular FormulaC19H38O6P2
Molecular Weight424.46 g/mol
Exact Mass424.21
IUPAC Name[7,11-dimethyldodeca-6,10-dienoxymethyl(propan-2-yloxy)phosphoryl]methylphosphonic acid
SMILESCC(C)=CCCC(C)=CCCCCCOCP(=O)(CP(=O)(O)O)OC(C)C
InChIInChI=1S/C19H38O6P2/c1-17(2)11-10-13-19(5)12-8-6-7-9-14-24-15-26(20,25-18(3)4)16-27(21,22)23/h11-12,18H,6-10,13-16H2,1-5H3,(H2,21,22,23)
InChIKeyNZGXVPCBLWLHHR-UHFFFAOYSA-N
XLogP6.05
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.46
LogP ≤ 56.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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)-6,10-dimethylundeca-5,9-dienoxy]methyl-hydroxyphosphoryl]methylphosphonic acid
CID 19108375
[[(8E)-1-bis(trimethylsilyloxy)phosphoryl-9,13-dimethyltetradeca-8,12-dienyl]-trimethylsilyloxyphosphoryl]oxy-trimethylsilane
CID 11765041
[(5E,9E)-1-[hydroxy(methyl)phosphoryl]-6,10,14-trimethylpentadeca-5,9,13-trienyl]phosphonic acid
CID 10386617
(6E,10E)-13,13-bis[di(propan-2-yloxy)phosphoryl]-2,6,10-trimethyltrideca-2,6,10-triene
CID 86750760
[[(2E,6E)-7,11-dimethyldodeca-2,6,10-trienoxy]methyl-hydroxyphosphoryl]methylphosphonic acid
CID 19108361
(6E,10E,14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene;phosphoric acid
CID 174586289
[(3E,7E)-1-[hydroxy(phosphonomethyl)phosphoryl]-4,8,12-trimethyltrideca-3,7,11-trienyl]phosphonic acid
CID 10484367
(6,10-dimethyl-1-phosphonoundeca-5,9-dienyl)-formyl-dihydroxyphosphanium
CID 57322273
[1-[ethoxy(methyl)phosphoryl]-6,10-dimethylundeca-5,9-dienyl]phosphonic acid
CID 54550995
[hydroxy-[(4E,8E)-5,9,13-trimethyltetradeca-4,8,12-trienyl]phosphoryl]formic acid
CID 11824066
(6E,10E,15E)-2,6,10,16,20-pentamethylhenicosa-2,6,10,15,19-pentaene
CID 58662859
2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene;phosphono dihydrogen phosphate
CID 173057958

Frequently Asked Questions

What is the IUPAC name of [7,11-dimethyldodeca-6,10-dienoxymethyl(propan-2-yloxy)phosphoryl]methylphosphonic acid?
The IUPAC name of [7,11-dimethyldodeca-6,10-dienoxymethyl(propan-2-yloxy)phosphoryl]methylphosphonic acid (CID 54138303) is [7,11-dimethyldodeca-6,10-dienoxymethyl(propan-2-yloxy)phosphoryl]methylphosphonic acid.
What is the SMILES notation for [7,11-dimethyldodeca-6,10-dienoxymethyl(propan-2-yloxy)phosphoryl]methylphosphonic acid?
The canonical SMILES for [7,11-dimethyldodeca-6,10-dienoxymethyl(propan-2-yloxy)phosphoryl]methylphosphonic acid is CC(C)=CCCC(C)=CCCCCCOCP(=O)(CP(=O)(O)O)OC(C)C.
What is the InChIKey of [7,11-dimethyldodeca-6,10-dienoxymethyl(propan-2-yloxy)phosphoryl]methylphosphonic acid?
The InChIKey is NZGXVPCBLWLHHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H38O6P2/c1-17(2)11-10-13-19(5)12-8-6-7-9-14-24-15-26(20,25-18(3)4)16-27(21,22)23/h11-12,18H,6-10,13-16H2,1-5H3,(H2,21,22,23).
What are the key properties of [7,11-dimethyldodeca-6,10-dienoxymethyl(propan-2-yloxy)phosphoryl]methylphosphonic acid?
[7,11-dimethyldodeca-6,10-dienoxymethyl(propan-2-yloxy)phosphoryl]methylphosphonic acid has a molecular weight of 424.46 g/mol, XLogP of 6.05, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [7,11-dimethyldodeca-6,10-dienoxymethyl(propan-2-yloxy)phosphoryl]methylphosphonic acid is sourced from PubChem (CID 54138303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).