[(3E)-4-ethylhepta-3,5-dien-3-yl]phosphonic acid

C9H17O3P — CID 87390803

IUPAC[(3E)-4-ethylhepta-3,5-dien-3-yl]phosphonic acid
SMILESCC=C/C(CC)=C(\CC)P(=O)(O)O
InChIInChI=1S/C9H17O3P/c1-4-7-8(5-2)9(6-3)13(10,11)12/h4,7H,5-6H2,1-3H3,(H2,10,11,12)/b7-4?,9-8+
InChIKeyZCOKDHAIRKEIIB-KMAKVMIOSA-N
MW204.21 g/mol
LogP2.81
Rot. Bonds4

About [(3E)-4-ethylhepta-3,5-dien-3-yl]phosphonic acid

[(3E)-4-ethylhepta-3,5-dien-3-yl]phosphonic acid (PubChem CID 87390803) has the molecular formula C9H17O3P and a molecular weight of 204.21 g/mol. Its IUPAC name is [(3E)-4-ethylhepta-3,5-dien-3-yl]phosphonic acid.

Molecular Properties

Compound Name[(3E)-4-ethylhepta-3,5-dien-3-yl]phosphonic acid
PubChem CID87390803
Molecular FormulaC9H17O3P
Molecular Weight204.21 g/mol
Exact Mass204.09
IUPAC Name[(3E)-4-ethylhepta-3,5-dien-3-yl]phosphonic acid
SMILESCC=C/C(CC)=C(\CC)P(=O)(O)O
InChIInChI=1S/C9H17O3P/c1-4-7-8(5-2)9(6-3)13(10,11)12/h4,7H,5-6H2,1-3H3,(H2,10,11,12)/b7-4?,9-8+
InChIKeyZCOKDHAIRKEIIB-KMAKVMIOSA-N
XLogP2.81
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.21
LogP ≤ 52.81
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 [(3E)-4-ethylhepta-3,5-dien-3-yl]phosphonic acid?
The IUPAC name of [(3E)-4-ethylhepta-3,5-dien-3-yl]phosphonic acid (CID 87390803) is [(3E)-4-ethylhepta-3,5-dien-3-yl]phosphonic acid.
What is the SMILES notation for [(3E)-4-ethylhepta-3,5-dien-3-yl]phosphonic acid?
The canonical SMILES for [(3E)-4-ethylhepta-3,5-dien-3-yl]phosphonic acid is CC=C/C(CC)=C(\CC)P(=O)(O)O.
What is the InChIKey of [(3E)-4-ethylhepta-3,5-dien-3-yl]phosphonic acid?
The InChIKey is ZCOKDHAIRKEIIB-KMAKVMIOSA-N. The full InChI is InChI=1S/C9H17O3P/c1-4-7-8(5-2)9(6-3)13(10,11)12/h4,7H,5-6H2,1-3H3,(H2,10,11,12)/b7-4?,9-8+.
What are the key properties of [(3E)-4-ethylhepta-3,5-dien-3-yl]phosphonic acid?
[(3E)-4-ethylhepta-3,5-dien-3-yl]phosphonic acid has a molecular weight of 204.21 g/mol, XLogP of 2.81, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(3E)-4-ethylhepta-3,5-dien-3-yl]phosphonic acid is sourced from PubChem (CID 87390803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).