2-dimethoxyphosphoryl-3-methoxybuta-1,3-diene

C7H13O4P — CID 12591876

IUPAC2-dimethoxyphosphoryl-3-methoxybuta-1,3-diene
SMILESC=C(OC)C(=C)P(=O)(OC)OC
InChIInChI=1S/C7H13O4P/c1-6(9-3)7(2)12(8,10-4)11-5/h1-2H2,3-5H3
InChIKeyKOPRXAAMGNAORY-UHFFFAOYSA-N
MW192.15 g/mol
LogP2.15
Rot. Bonds5

About 2-dimethoxyphosphoryl-3-methoxybuta-1,3-diene

2-dimethoxyphosphoryl-3-methoxybuta-1,3-diene (PubChem CID 12591876) has the molecular formula C7H13O4P and a molecular weight of 192.15 g/mol. Its IUPAC name is 2-dimethoxyphosphoryl-3-methoxybuta-1,3-diene.

Molecular Properties

Compound Name2-dimethoxyphosphoryl-3-methoxybuta-1,3-diene
PubChem CID12591876
Molecular FormulaC7H13O4P
Molecular Weight192.15 g/mol
Exact Mass192.06
IUPAC Name2-dimethoxyphosphoryl-3-methoxybuta-1,3-diene
SMILESC=C(OC)C(=C)P(=O)(OC)OC
InChIInChI=1S/C7H13O4P/c1-6(9-3)7(2)12(8,10-4)11-5/h1-2H2,3-5H3
InChIKeyKOPRXAAMGNAORY-UHFFFAOYSA-N
XLogP2.15
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.15
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Related Compounds

2-methoxy-N-propan-2-ylprop-2-enamide
CID 13399116
CID 57459832
CID 57459832
2-dimethoxyphosphoryl-3-methylperoxyprop-1-ene
CID 87769381
N-ethyl-N-[(2R)-1-isocyanopropan-2-yl]-2-methoxyprop-2-enamide
CID 154627810
formaldehyde;bis(methyl dihydrogen phosphate)
CID 174780160
methyl N-dimethoxyphosphorylcarbonylcarbamate
CID 57190698
diazo-dimethoxyphosphoryl-methoxymethane
CID 141352657
N-bis(prop-2-enoxy)phosphoryl-1-dimethoxyphosphorylformamide
CID 170085376
methyl 3-methoxy-2-methylidenebut-3-enoate
CID 123350799
[methoxy(methyl)phosphoryl]methyl-methylphosphinic acid
CID 20667852
2,3-bis(diethoxyphosphoryl)buta-1,3-diene
CID 23364349
2-methoxy-N-propylprop-2-enamide
CID 55287359

Frequently Asked Questions

What is the IUPAC name of 2-dimethoxyphosphoryl-3-methoxybuta-1,3-diene?
The IUPAC name of 2-dimethoxyphosphoryl-3-methoxybuta-1,3-diene (CID 12591876) is 2-dimethoxyphosphoryl-3-methoxybuta-1,3-diene.
What is the SMILES notation for 2-dimethoxyphosphoryl-3-methoxybuta-1,3-diene?
The canonical SMILES for 2-dimethoxyphosphoryl-3-methoxybuta-1,3-diene is C=C(OC)C(=C)P(=O)(OC)OC.
What is the InChIKey of 2-dimethoxyphosphoryl-3-methoxybuta-1,3-diene?
The InChIKey is KOPRXAAMGNAORY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13O4P/c1-6(9-3)7(2)12(8,10-4)11-5/h1-2H2,3-5H3.
What are the key properties of 2-dimethoxyphosphoryl-3-methoxybuta-1,3-diene?
2-dimethoxyphosphoryl-3-methoxybuta-1,3-diene has a molecular weight of 192.15 g/mol, XLogP of 2.15, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dimethoxyphosphoryl-3-methoxybuta-1,3-diene is sourced from PubChem (CID 12591876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).