[(3E)-hexa-3,5-dienoxy]-methylphosphinate

C7H12O3P- — CID 20726646

IUPAC[(3E)-hexa-3,5-dienoxy]-methylphosphinate
SMILESC=C/C=C/CCOP(C)(=O)[O-]
InChIInChI=1S/C7H13O3P/c1-3-4-5-6-7-10-11(2,8)9/h3-5H,1,6-7H2,2H3,(H,8,9)/p-1/b5-4+
InChIKeyOLPHWZSKTHCSFO-SNAWJCMRSA-M
MW175.14 g/mol
LogP1.32
Rot. Bonds5

About [(3E)-hexa-3,5-dienoxy]-methylphosphinate

[(3E)-hexa-3,5-dienoxy]-methylphosphinate (PubChem CID 20726646) has the molecular formula C7H12O3P- and a molecular weight of 175.14 g/mol. Its IUPAC name is [(3E)-hexa-3,5-dienoxy]-methylphosphinate.

Molecular Properties

Compound Name[(3E)-hexa-3,5-dienoxy]-methylphosphinate
PubChem CID20726646
Molecular FormulaC7H12O3P-
Molecular Weight175.14 g/mol
Exact Mass175.05
IUPAC Name[(3E)-hexa-3,5-dienoxy]-methylphosphinate
SMILESC=C/C=C/CCOP(C)(=O)[O-]
InChIInChI=1S/C7H13O3P/c1-3-4-5-6-7-10-11(2,8)9/h3-5H,1,6-7H2,2H3,(H,8,9)/p-1/b5-4+
InChIKeyOLPHWZSKTHCSFO-SNAWJCMRSA-M
XLogP1.32
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.14
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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
diethyl [(1E,3Z)-hexa-1,3-dienyl] phosphate
CID 155635557
2,10-Dioxa-1lambda5-phosphabicyclo[5.3.0]deca-5,7-diene 1-oxide
CID 15535667
(3E)-3-diethoxyphosphoryl-4-methylhexa-1,3-diene
CID 134988838
Phosphoric acid diethyl ester hexa-3,5-dienyl ester
CID 156025269
(2E,4E)-1-diethoxyphosphorylnona-2,4-diene
CID 11043502
(2E,4E)-3-diethoxyphosphoryldeca-2,4-diene
CID 11219558
(2Z,4Z)-3-diethoxyphosphoryldeca-2,4-diene
CID 101371523
(3E)-6-dimethylphosphoryloxyhexa-1,3-diene
CID 20726635
[(E)-hex-4-enoxy]-methylphosphinate
CID 20726642
[(3E)-hexa-3,5-dienyl] methyl phosphate
CID 20726644
[(3E)-hexa-3,5-dienyl] methyl hydrogen phosphate
CID 20726645

Frequently Asked Questions

What is the IUPAC name of [(3E)-hexa-3,5-dienoxy]-methylphosphinate?
The IUPAC name of [(3E)-hexa-3,5-dienoxy]-methylphosphinate (CID 20726646) is [(3E)-hexa-3,5-dienoxy]-methylphosphinate.
What is the SMILES notation for [(3E)-hexa-3,5-dienoxy]-methylphosphinate?
The canonical SMILES for [(3E)-hexa-3,5-dienoxy]-methylphosphinate is C=C/C=C/CCOP(C)(=O)[O-].
What is the InChIKey of [(3E)-hexa-3,5-dienoxy]-methylphosphinate?
The InChIKey is OLPHWZSKTHCSFO-SNAWJCMRSA-M. The full InChI is InChI=1S/C7H13O3P/c1-3-4-5-6-7-10-11(2,8)9/h3-5H,1,6-7H2,2H3,(H,8,9)/p-1/b5-4+.
What are the key properties of [(3E)-hexa-3,5-dienoxy]-methylphosphinate?
[(3E)-hexa-3,5-dienoxy]-methylphosphinate has a molecular weight of 175.14 g/mol, XLogP of 1.32, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3E)-hexa-3,5-dienoxy]-methylphosphinate is sourced from PubChem (CID 20726646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).