[(9E)-1-[hydroxy(methyl)phosphoryl]-10,14-dimethylpentadeca-9,13-dienyl]phosphonic acid

C18H36O5P2 — CID 10000711

IUPAC[(9E)-1-[hydroxy(methyl)phosphoryl]-10,14-dimethylpentadeca-9,13-dienyl]phosphonic acid
SMILESCC(C)=CCC/C(C)=C/CCCCCCCC(P(C)(=O)O)P(=O)(O)O
InChIInChI=1S/C18H36O5P2/c1-16(2)12-11-14-17(3)13-9-7-5-6-8-10-15-18(24(4,19)20)25(21,22)23/h12-13,18H,5-11,14-15H2,1-4H3,(H,19,20)(H2,21,22,23)/b17-13+
InChIKeyIJSHDRSBRXSFIG-GHRIWEEISA-N
MW394.43 g/mol
LogP5.81
Rot. Bonds13

About [(9E)-1-[hydroxy(methyl)phosphoryl]-10,14-dimethylpentadeca-9,13-dienyl]phosphonic acid

[(9E)-1-[hydroxy(methyl)phosphoryl]-10,14-dimethylpentadeca-9,13-dienyl]phosphonic acid (PubChem CID 10000711) has the molecular formula C18H36O5P2 and a molecular weight of 394.43 g/mol. Its IUPAC name is [(9E)-1-[hydroxy(methyl)phosphoryl]-10,14-dimethylpentadeca-9,13-dienyl]phosphonic acid.

Molecular Properties

Compound Name[(9E)-1-[hydroxy(methyl)phosphoryl]-10,14-dimethylpentadeca-9,13-dienyl]phosphonic acid
PubChem CID10000711
Molecular FormulaC18H36O5P2
Molecular Weight394.43 g/mol
Exact Mass394.20
IUPAC Name[(9E)-1-[hydroxy(methyl)phosphoryl]-10,14-dimethylpentadeca-9,13-dienyl]phosphonic acid
SMILESCC(C)=CCC/C(C)=C/CCCCCCCC(P(C)(=O)O)P(=O)(O)O
InChIInChI=1S/C18H36O5P2/c1-16(2)12-11-14-17(3)13-9-7-5-6-8-10-15-18(24(4,19)20)25(21,22)23/h12-13,18H,5-11,14-15H2,1-4H3,(H,19,20)(H2,21,22,23)/b17-13+
InChIKeyIJSHDRSBRXSFIG-GHRIWEEISA-N
XLogP5.81
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.43
LogP ≤ 55.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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'}

Analyze [(9E)-1-[hydroxy(methyl)phosphoryl]-10,14-dimethylpentadeca-9,13-dienyl]phosphonic acid with MolForge

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Related Compounds

SQ-34919
CID 10382597
(2E, 6E)-farnesylbisphosphonate
CID 9871730
Geranyl biphosphonate
CID 10086833
((E)-8,12-Dimethyl-1-phosphono-trideca-7,11-dienyl)-phosphonic acid
CID 10339001
((E)-7,11-Dimethyl-1-phosphono-dodeca-6,10-dienyl)-phosphonic acid
CID 10405846
Digeranyl Bisphosphonate
CID 11606263
((E)-9,13-Dimethyl-1-phosphono-tetradeca-8,12-dienyl)-phosphonic acid
CID 9977175
[(3E,7E)-1-[hydroxy(methyl)phosphoryl]-4,8,12-trimethyltrideca-3,7,11-trienyl]phosphonic acid
CID 9999696
[(5E,9E)-1-(Hydroxy-methoxymethyl-phosphinoyl)-6,10,14-trimethyl-pentadeca-5,9,13-trienyl]-phosphonic acid
CID 10003142
[(E)-1-(Hydroxy-methyl-phosphinoyl)-6,10-dimethyl-undeca-5,9-dienyl]-phosphonic acid
CID 10020005
((E)-5,9-Dimethyl-1-phosphono-deca-4,8-dienyl)-phosphonic acid
CID 10042032
[(5E)-6,10-dimethyl-1-phosphonoundeca-5,9-dienyl]-hydroxy-oxophosphanium
CID 10087599

Frequently Asked Questions

What is the IUPAC name of [(9E)-1-[hydroxy(methyl)phosphoryl]-10,14-dimethylpentadeca-9,13-dienyl]phosphonic acid?
The IUPAC name of [(9E)-1-[hydroxy(methyl)phosphoryl]-10,14-dimethylpentadeca-9,13-dienyl]phosphonic acid (CID 10000711) is [(9E)-1-[hydroxy(methyl)phosphoryl]-10,14-dimethylpentadeca-9,13-dienyl]phosphonic acid.
What is the SMILES notation for [(9E)-1-[hydroxy(methyl)phosphoryl]-10,14-dimethylpentadeca-9,13-dienyl]phosphonic acid?
The canonical SMILES for [(9E)-1-[hydroxy(methyl)phosphoryl]-10,14-dimethylpentadeca-9,13-dienyl]phosphonic acid is CC(C)=CCC/C(C)=C/CCCCCCCC(P(C)(=O)O)P(=O)(O)O.
What is the InChIKey of [(9E)-1-[hydroxy(methyl)phosphoryl]-10,14-dimethylpentadeca-9,13-dienyl]phosphonic acid?
The InChIKey is IJSHDRSBRXSFIG-GHRIWEEISA-N. The full InChI is InChI=1S/C18H36O5P2/c1-16(2)12-11-14-17(3)13-9-7-5-6-8-10-15-18(24(4,19)20)25(21,22)23/h12-13,18H,5-11,14-15H2,1-4H3,(H,19,20)(H2,21,22,23)/b17-13+.
What are the key properties of [(9E)-1-[hydroxy(methyl)phosphoryl]-10,14-dimethylpentadeca-9,13-dienyl]phosphonic acid?
[(9E)-1-[hydroxy(methyl)phosphoryl]-10,14-dimethylpentadeca-9,13-dienyl]phosphonic acid has a molecular weight of 394.43 g/mol, XLogP of 5.81, 13 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(9E)-1-[hydroxy(methyl)phosphoryl]-10,14-dimethylpentadeca-9,13-dienyl]phosphonic acid is sourced from PubChem (CID 10000711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).