(5-ethyl-5-methylhepta-1,3-dienyl) dihydrogen phosphate

C10H19O4P — CID 129115131

IUPAC(5-ethyl-5-methylhepta-1,3-dienyl) dihydrogen phosphate
SMILESCCC(C)(C=CC=COP(=O)(O)O)CC
InChIInChI=1S/C10H19O4P/c1-4-10(3,5-2)8-6-7-9-14-15(11,12)13/h6-9H,4-5H2,1-3H3,(H2,11,12,13)
InChIKeyNNDAMUJSVJJJJY-UHFFFAOYSA-N
MW234.23 g/mol
LogP2.99
Rot. Bonds6

About (5-ethyl-5-methylhepta-1,3-dienyl) dihydrogen phosphate

(5-ethyl-5-methylhepta-1,3-dienyl) dihydrogen phosphate (PubChem CID 129115131) has the molecular formula C10H19O4P and a molecular weight of 234.23 g/mol. Its IUPAC name is (5-ethyl-5-methylhepta-1,3-dienyl) dihydrogen phosphate.

Molecular Properties

Compound Name(5-ethyl-5-methylhepta-1,3-dienyl) dihydrogen phosphate
PubChem CID129115131
Molecular FormulaC10H19O4P
Molecular Weight234.23 g/mol
Exact Mass234.10
IUPAC Name(5-ethyl-5-methylhepta-1,3-dienyl) dihydrogen phosphate
SMILESCCC(C)(C=CC=COP(=O)(O)O)CC
InChIInChI=1S/C10H19O4P/c1-4-10(3,5-2)8-6-7-9-14-15(11,12)13/h6-9H,4-5H2,1-3H3,(H2,11,12,13)
InChIKeyNNDAMUJSVJJJJY-UHFFFAOYSA-N
XLogP2.99
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.23
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5-ethyl-5-methylhepta-1,3-dienyl) dihydrogen phosphate?
The IUPAC name of (5-ethyl-5-methylhepta-1,3-dienyl) dihydrogen phosphate (CID 129115131) is (5-ethyl-5-methylhepta-1,3-dienyl) dihydrogen phosphate.
What is the SMILES notation for (5-ethyl-5-methylhepta-1,3-dienyl) dihydrogen phosphate?
The canonical SMILES for (5-ethyl-5-methylhepta-1,3-dienyl) dihydrogen phosphate is CCC(C)(C=CC=COP(=O)(O)O)CC.
What is the InChIKey of (5-ethyl-5-methylhepta-1,3-dienyl) dihydrogen phosphate?
The InChIKey is NNDAMUJSVJJJJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19O4P/c1-4-10(3,5-2)8-6-7-9-14-15(11,12)13/h6-9H,4-5H2,1-3H3,(H2,11,12,13).
What are the key properties of (5-ethyl-5-methylhepta-1,3-dienyl) dihydrogen phosphate?
(5-ethyl-5-methylhepta-1,3-dienyl) dihydrogen phosphate has a molecular weight of 234.23 g/mol, XLogP of 2.99, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5-ethyl-5-methylhepta-1,3-dienyl) dihydrogen phosphate is sourced from PubChem (CID 129115131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).