4-ethylhepta-3,5-dien-3-ylphosphonic acid

C9H17O3P — CID 90935578

IUPAC4-ethylhepta-3,5-dien-3-ylphosphonic acid
SMILESCC=CC(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)
InChIKeyZCOKDHAIRKEIIB-UHFFFAOYSA-N
MW204.21 g/mol
LogP2.81
Rot. Bonds4

About 4-ethylhepta-3,5-dien-3-ylphosphonic acid

4-ethylhepta-3,5-dien-3-ylphosphonic acid (PubChem CID 90935578) has the molecular formula C9H17O3P and a molecular weight of 204.21 g/mol. Its IUPAC name is 4-ethylhepta-3,5-dien-3-ylphosphonic acid.

Molecular Properties

Compound Name4-ethylhepta-3,5-dien-3-ylphosphonic acid
PubChem CID90935578
Molecular FormulaC9H17O3P
Molecular Weight204.21 g/mol
Exact Mass204.09
IUPAC Name4-ethylhepta-3,5-dien-3-ylphosphonic acid
SMILESCC=CC(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)
InChIKeyZCOKDHAIRKEIIB-UHFFFAOYSA-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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Related Compounds

5-bromo-4-ethyl-6-methylidenenona-2,4,7-triene
CID 123219391
(E)-1-dimethylphosphorylpent-3-en-2-one
CID 89316968
but-2-enoic acid;ethane-1,2-diol;phosphoric acid
CID 172767718
ethane;(3Z,5Z)-4-ethenyl-3-ethylhepta-1,3,5-triene
CID 143972745
ethane;(3Z,5Z)-3-ethyl-4-methylhepta-1,3,5-triene
CID 142883433
ethane;(3E,5Z)-4-ethenyl-3-ethylhepta-1,3,5-triene
CID 145032190
[(3Z)-4-ethylocta-3,5-dien-3-yl] dihydrogen phosphate
CID 175165284
but-2-enoic acid;pentan-3-one
CID 173308572
ethyl-[(Z)-prop-1-enyl]phosphinic acid;titanium
CID 87383793
butan-2-one;bis((E)-pent-3-en-2-one);propan-2-one
CID 157357087
ethane;(2E,4Z)-2-ethenyl-3-ethyl-N-(oxomethyl)hexa-2,4-dienamide;uranium
CID 166091369
(2Z,4Z,6Z)-4-methyl-5-propylocta-2,4,6-triene
CID 144517044

Frequently Asked Questions

What is the IUPAC name of 4-ethylhepta-3,5-dien-3-ylphosphonic acid?
The IUPAC name of 4-ethylhepta-3,5-dien-3-ylphosphonic acid (CID 90935578) is 4-ethylhepta-3,5-dien-3-ylphosphonic acid.
What is the SMILES notation for 4-ethylhepta-3,5-dien-3-ylphosphonic acid?
The canonical SMILES for 4-ethylhepta-3,5-dien-3-ylphosphonic acid is CC=CC(CC)=C(CC)P(=O)(O)O.
What is the InChIKey of 4-ethylhepta-3,5-dien-3-ylphosphonic acid?
The InChIKey is ZCOKDHAIRKEIIB-UHFFFAOYSA-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).
What are the key properties of 4-ethylhepta-3,5-dien-3-ylphosphonic acid?
4-ethylhepta-3,5-dien-3-ylphosphonic 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 4-ethylhepta-3,5-dien-3-ylphosphonic acid is sourced from PubChem (CID 90935578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).