5-dibutoxyphosphoryl-2-methylpent-2-enoic acid

C14H27O5P — CID 91588552

IUPAC5-dibutoxyphosphoryl-2-methylpent-2-enoic acid
SMILESCCCCOP(=O)(CCC=C(C)C(=O)O)OCCCC
InChIInChI=1S/C14H27O5P/c1-4-6-10-18-20(17,19-11-7-5-2)12-8-9-13(3)14(15)16/h9H,4-8,10-12H2,1-3H3,(H,15,16)
InChIKeyUVLTWFASDDVRFD-UHFFFAOYSA-N
MW306.34 g/mol
LogP4.23
Rot. Bonds12

About 5-dibutoxyphosphoryl-2-methylpent-2-enoic acid

5-dibutoxyphosphoryl-2-methylpent-2-enoic acid (PubChem CID 91588552) has the molecular formula C14H27O5P and a molecular weight of 306.34 g/mol. Its IUPAC name is 5-dibutoxyphosphoryl-2-methylpent-2-enoic acid.

Molecular Properties

Compound Name5-dibutoxyphosphoryl-2-methylpent-2-enoic acid
PubChem CID91588552
Molecular FormulaC14H27O5P
Molecular Weight306.34 g/mol
Exact Mass306.16
IUPAC Name5-dibutoxyphosphoryl-2-methylpent-2-enoic acid
SMILESCCCCOP(=O)(CCC=C(C)C(=O)O)OCCCC
InChIInChI=1S/C14H27O5P/c1-4-6-10-18-20(17,19-11-7-5-2)12-8-9-13(3)14(15)16/h9H,4-8,10-12H2,1-3H3,(H,15,16)
InChIKeyUVLTWFASDDVRFD-UHFFFAOYSA-N
XLogP4.23
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.34
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-dibutoxyphosphoryl-2-methylpent-2-enoic acid?
The IUPAC name of 5-dibutoxyphosphoryl-2-methylpent-2-enoic acid (CID 91588552) is 5-dibutoxyphosphoryl-2-methylpent-2-enoic acid.
What is the SMILES notation for 5-dibutoxyphosphoryl-2-methylpent-2-enoic acid?
The canonical SMILES for 5-dibutoxyphosphoryl-2-methylpent-2-enoic acid is CCCCOP(=O)(CCC=C(C)C(=O)O)OCCCC.
What is the InChIKey of 5-dibutoxyphosphoryl-2-methylpent-2-enoic acid?
The InChIKey is UVLTWFASDDVRFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27O5P/c1-4-6-10-18-20(17,19-11-7-5-2)12-8-9-13(3)14(15)16/h9H,4-8,10-12H2,1-3H3,(H,15,16).
What are the key properties of 5-dibutoxyphosphoryl-2-methylpent-2-enoic acid?
5-dibutoxyphosphoryl-2-methylpent-2-enoic acid has a molecular weight of 306.34 g/mol, XLogP of 4.23, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-dibutoxyphosphoryl-2-methylpent-2-enoic acid is sourced from PubChem (CID 91588552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).