2-dibutoxyphosphoryl-3-methoxy-4-methylpenta-1,3-diene

C15H29O4P — CID 12591887

IUPAC2-dibutoxyphosphoryl-3-methoxy-4-methylpenta-1,3-diene
SMILESC=C(C(OC)=C(C)C)P(=O)(OCCCC)OCCCC
InChIInChI=1S/C15H29O4P/c1-7-9-11-18-20(16,19-12-10-8-2)14(5)15(17-6)13(3)4/h5,7-12H2,1-4,6H3
InChIKeyOQLNNXGMYYSVBT-UHFFFAOYSA-N
MW304.37 g/mol
LogP5.27
Rot. Bonds11

About 2-dibutoxyphosphoryl-3-methoxy-4-methylpenta-1,3-diene

2-dibutoxyphosphoryl-3-methoxy-4-methylpenta-1,3-diene (PubChem CID 12591887) has the molecular formula C15H29O4P and a molecular weight of 304.37 g/mol. Its IUPAC name is 2-dibutoxyphosphoryl-3-methoxy-4-methylpenta-1,3-diene.

Molecular Properties

Compound Name2-dibutoxyphosphoryl-3-methoxy-4-methylpenta-1,3-diene
PubChem CID12591887
Molecular FormulaC15H29O4P
Molecular Weight304.37 g/mol
Exact Mass304.18
IUPAC Name2-dibutoxyphosphoryl-3-methoxy-4-methylpenta-1,3-diene
SMILESC=C(C(OC)=C(C)C)P(=O)(OCCCC)OCCCC
InChIInChI=1S/C15H29O4P/c1-7-9-11-18-20(16,19-12-10-8-2)14(5)15(17-6)13(3)4/h5,7-12H2,1-4,6H3
InChIKeyOQLNNXGMYYSVBT-UHFFFAOYSA-N
XLogP5.27
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.37
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-dibutoxyphosphoryl-3-methoxy-4-methylpenta-1,3-diene?
The IUPAC name of 2-dibutoxyphosphoryl-3-methoxy-4-methylpenta-1,3-diene (CID 12591887) is 2-dibutoxyphosphoryl-3-methoxy-4-methylpenta-1,3-diene.
What is the SMILES notation for 2-dibutoxyphosphoryl-3-methoxy-4-methylpenta-1,3-diene?
The canonical SMILES for 2-dibutoxyphosphoryl-3-methoxy-4-methylpenta-1,3-diene is C=C(C(OC)=C(C)C)P(=O)(OCCCC)OCCCC.
What is the InChIKey of 2-dibutoxyphosphoryl-3-methoxy-4-methylpenta-1,3-diene?
The InChIKey is OQLNNXGMYYSVBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29O4P/c1-7-9-11-18-20(16,19-12-10-8-2)14(5)15(17-6)13(3)4/h5,7-12H2,1-4,6H3.
What are the key properties of 2-dibutoxyphosphoryl-3-methoxy-4-methylpenta-1,3-diene?
2-dibutoxyphosphoryl-3-methoxy-4-methylpenta-1,3-diene has a molecular weight of 304.37 g/mol, XLogP of 5.27, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dibutoxyphosphoryl-3-methoxy-4-methylpenta-1,3-diene is sourced from PubChem (CID 12591887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).