[(2E,4E)-3-ethyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-2,4-dienyl]phosphonic acid

C16H27O3P — CID 18638551

IUPAC[(2E,4E)-3-ethyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-2,4-dienyl]phosphonic acid
SMILESCCC(/C=C/C1=C(C)CCCC1(C)C)=C\CP(=O)(O)O
InChIInChI=1S/C16H27O3P/c1-5-14(10-12-20(17,18)19)8-9-15-13(2)7-6-11-16(15,3)4/h8-10H,5-7,11-12H2,1-4H3,(H2,17,18,19)/b9-8+,14-10+
InChIKeyIDOAZTXPXAJGJO-ANVLWLQNSA-N
MW298.36 g/mol
LogP4.58
Rot. Bonds5

About [(2E,4E)-3-ethyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-2,4-dienyl]phosphonic acid

[(2E,4E)-3-ethyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-2,4-dienyl]phosphonic acid (PubChem CID 18638551) has the molecular formula C16H27O3P and a molecular weight of 298.36 g/mol. Its IUPAC name is [(2E,4E)-3-ethyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-2,4-dienyl]phosphonic acid.

Molecular Properties

Compound Name[(2E,4E)-3-ethyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-2,4-dienyl]phosphonic acid
PubChem CID18638551
Molecular FormulaC16H27O3P
Molecular Weight298.36 g/mol
Exact Mass298.17
IUPAC Name[(2E,4E)-3-ethyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-2,4-dienyl]phosphonic acid
SMILESCCC(/C=C/C1=C(C)CCCC1(C)C)=C\CP(=O)(O)O
InChIInChI=1S/C16H27O3P/c1-5-14(10-12-20(17,18)19)8-9-15-13(2)7-6-11-16(15,3)4/h8-10H,5-7,11-12H2,1-4H3,(H2,17,18,19)/b9-8+,14-10+
InChIKeyIDOAZTXPXAJGJO-ANVLWLQNSA-N
XLogP4.58
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'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 [(2E,4E)-3-ethyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-2,4-dienyl]phosphonic acid?
The IUPAC name of [(2E,4E)-3-ethyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-2,4-dienyl]phosphonic acid (CID 18638551) is [(2E,4E)-3-ethyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-2,4-dienyl]phosphonic acid.
What is the SMILES notation for [(2E,4E)-3-ethyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-2,4-dienyl]phosphonic acid?
The canonical SMILES for [(2E,4E)-3-ethyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-2,4-dienyl]phosphonic acid is CCC(/C=C/C1=C(C)CCCC1(C)C)=C\CP(=O)(O)O.
What is the InChIKey of [(2E,4E)-3-ethyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-2,4-dienyl]phosphonic acid?
The InChIKey is IDOAZTXPXAJGJO-ANVLWLQNSA-N. The full InChI is InChI=1S/C16H27O3P/c1-5-14(10-12-20(17,18)19)8-9-15-13(2)7-6-11-16(15,3)4/h8-10H,5-7,11-12H2,1-4H3,(H2,17,18,19)/b9-8+,14-10+.
What are the key properties of [(2E,4E)-3-ethyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-2,4-dienyl]phosphonic acid?
[(2E,4E)-3-ethyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-2,4-dienyl]phosphonic acid has a molecular weight of 298.36 g/mol, XLogP of 4.58, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E,4E)-3-ethyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-2,4-dienyl]phosphonic acid is sourced from PubChem (CID 18638551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).