[(2Z,4E,6E)-8,8-dimethylnona-2,4,6-trien-5-yl]-ethoxyphosphinous acid

C13H23O2P — CID 143275100

IUPAC[(2Z,4E,6E)-8,8-dimethylnona-2,4,6-trien-5-yl]-ethoxyphosphinous acid
SMILESC/C=C\C=C(/C=C/C(C)(C)C)P(O)OCC
InChIInChI=1S/C13H23O2P/c1-6-8-9-12(16(14)15-7-2)10-11-13(3,4)5/h6,8-11,14H,7H2,1-5H3/b8-6-,11-10+,12-9+
InChIKeyBFHJXNOGKJHGNZ-SUUBFGSUSA-N
MW242.30 g/mol
LogP4.39
Rot. Bonds5

About [(2Z,4E,6E)-8,8-dimethylnona-2,4,6-trien-5-yl]-ethoxyphosphinous acid

[(2Z,4E,6E)-8,8-dimethylnona-2,4,6-trien-5-yl]-ethoxyphosphinous acid (PubChem CID 143275100) has the molecular formula C13H23O2P and a molecular weight of 242.30 g/mol. Its IUPAC name is [(2Z,4E,6E)-8,8-dimethylnona-2,4,6-trien-5-yl]-ethoxyphosphinous acid.

Molecular Properties

Compound Name[(2Z,4E,6E)-8,8-dimethylnona-2,4,6-trien-5-yl]-ethoxyphosphinous acid
PubChem CID143275100
Molecular FormulaC13H23O2P
Molecular Weight242.30 g/mol
Exact Mass242.14
IUPAC Name[(2Z,4E,6E)-8,8-dimethylnona-2,4,6-trien-5-yl]-ethoxyphosphinous acid
SMILESC/C=C\C=C(/C=C/C(C)(C)C)P(O)OCC
InChIInChI=1S/C13H23O2P/c1-6-8-9-12(16(14)15-7-2)10-11-13(3,4)5/h6,8-11,14H,7H2,1-5H3/b8-6-,11-10+,12-9+
InChIKeyBFHJXNOGKJHGNZ-SUUBFGSUSA-N
XLogP4.39
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.30
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

[(2E,4E)-4-Methyl-2,4-hexadienyl]phosphonic acid diethyl ester
CID 10966369
(3E)-3-diethoxyphosphoryl-4-methylhexa-1,3-diene
CID 134988838
1-Diethoxyphosphoryl-4-methylhexa-2,4-diene
CID 85349066
[(3E,5Z)-2,4-dimethylocta-3,5-dienoxy]-trihydroxyphosphanium
CID 88888127
(8-Diethoxyphosphoryl-8-methylnona-2,4,6-trienyl)phosphonic acid
CID 141358986
methyl dihydrogen phosphite;(3Z,5Z)-4-methylhepta-1,3,5-triene
CID 142032629
(3E,5Z)-4-(diethoxyphosphorylmethyl)octa-1,3,5,7-tetraene
CID 146502935
Diethyl hydrogen phosphite;1,2-dimethyl-5-methylidenecyclopenta-1,3-diene
CID 160019415
ethane;[(3Z)-3-ethenylhexa-3,5-dienoxy]-ethoxy-methylphosphane
CID 171063812
(E)-cyclohexa-2,4-dien-1-ylidene-(2-methylpropoxy)-oxidophosphanium
CID 175113731
(E)-cyclohexa-2,4-dien-1-ylidene-oxido-propoxyphosphanium
CID 175353079
(E)-2-diethoxyphosphoryl-4,4-dimethylpent-2-ene
CID 11276370

Frequently Asked Questions

What is the IUPAC name of [(2Z,4E,6E)-8,8-dimethylnona-2,4,6-trien-5-yl]-ethoxyphosphinous acid?
The IUPAC name of [(2Z,4E,6E)-8,8-dimethylnona-2,4,6-trien-5-yl]-ethoxyphosphinous acid (CID 143275100) is [(2Z,4E,6E)-8,8-dimethylnona-2,4,6-trien-5-yl]-ethoxyphosphinous acid.
What is the SMILES notation for [(2Z,4E,6E)-8,8-dimethylnona-2,4,6-trien-5-yl]-ethoxyphosphinous acid?
The canonical SMILES for [(2Z,4E,6E)-8,8-dimethylnona-2,4,6-trien-5-yl]-ethoxyphosphinous acid is C/C=C\C=C(/C=C/C(C)(C)C)P(O)OCC.
What is the InChIKey of [(2Z,4E,6E)-8,8-dimethylnona-2,4,6-trien-5-yl]-ethoxyphosphinous acid?
The InChIKey is BFHJXNOGKJHGNZ-SUUBFGSUSA-N. The full InChI is InChI=1S/C13H23O2P/c1-6-8-9-12(16(14)15-7-2)10-11-13(3,4)5/h6,8-11,14H,7H2,1-5H3/b8-6-,11-10+,12-9+.
What are the key properties of [(2Z,4E,6E)-8,8-dimethylnona-2,4,6-trien-5-yl]-ethoxyphosphinous acid?
[(2Z,4E,6E)-8,8-dimethylnona-2,4,6-trien-5-yl]-ethoxyphosphinous acid has a molecular weight of 242.30 g/mol, XLogP of 4.39, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2Z,4E,6E)-8,8-dimethylnona-2,4,6-trien-5-yl]-ethoxyphosphinous acid is sourced from PubChem (CID 143275100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).