2-dipropoxyphosphoryl-3-methoxybuta-1,3-diene

C11H21O4P — CID 12591878

IUPAC2-dipropoxyphosphoryl-3-methoxybuta-1,3-diene
SMILESC=C(OC)C(=C)P(=O)(OCCC)OCCC
InChIInChI=1S/C11H21O4P/c1-6-8-14-16(12,15-9-7-2)11(4)10(3)13-5/h3-4,6-9H2,1-2,5H3
InChIKeyVFDOLBSGEXNSCE-UHFFFAOYSA-N
MW248.26 g/mol
LogP3.71
Rot. Bonds9

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

2-dipropoxyphosphoryl-3-methoxybuta-1,3-diene (PubChem CID 12591878) has the molecular formula C11H21O4P and a molecular weight of 248.26 g/mol. Its IUPAC name is 2-dipropoxyphosphoryl-3-methoxybuta-1,3-diene.

Molecular Properties

Compound Name2-dipropoxyphosphoryl-3-methoxybuta-1,3-diene
PubChem CID12591878
Molecular FormulaC11H21O4P
Molecular Weight248.26 g/mol
Exact Mass248.12
IUPAC Name2-dipropoxyphosphoryl-3-methoxybuta-1,3-diene
SMILESC=C(OC)C(=C)P(=O)(OCCC)OCCC
InChIInChI=1S/C11H21O4P/c1-6-8-14-16(12,15-9-7-2)11(4)10(3)13-5/h3-4,6-9H2,1-2,5H3
InChIKeyVFDOLBSGEXNSCE-UHFFFAOYSA-N
XLogP3.71
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.26
LogP ≤ 53.71
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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Frequently Asked Questions

What is the IUPAC name of 2-dipropoxyphosphoryl-3-methoxybuta-1,3-diene?
The IUPAC name of 2-dipropoxyphosphoryl-3-methoxybuta-1,3-diene (CID 12591878) is 2-dipropoxyphosphoryl-3-methoxybuta-1,3-diene.
What is the SMILES notation for 2-dipropoxyphosphoryl-3-methoxybuta-1,3-diene?
The canonical SMILES for 2-dipropoxyphosphoryl-3-methoxybuta-1,3-diene is C=C(OC)C(=C)P(=O)(OCCC)OCCC.
What is the InChIKey of 2-dipropoxyphosphoryl-3-methoxybuta-1,3-diene?
The InChIKey is VFDOLBSGEXNSCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21O4P/c1-6-8-14-16(12,15-9-7-2)11(4)10(3)13-5/h3-4,6-9H2,1-2,5H3.
What are the key properties of 2-dipropoxyphosphoryl-3-methoxybuta-1,3-diene?
2-dipropoxyphosphoryl-3-methoxybuta-1,3-diene has a molecular weight of 248.26 g/mol, XLogP of 3.71, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dipropoxyphosphoryl-3-methoxybuta-1,3-diene is sourced from PubChem (CID 12591878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).