bis(but-3-enyl) butyl phosphate

C12H23O4P — CID 122452466

IUPACbis(but-3-enyl) butyl phosphate
SMILESC=CCCOP(=O)(OCCC=C)OCCCC
InChIInChI=1S/C12H23O4P/c1-4-7-10-14-17(13,15-11-8-5-2)16-12-9-6-3/h4-5H,1-2,6-12H2,3H3
InChIKeyBCDCNMBMLZQXJC-UHFFFAOYSA-N
MW262.29 g/mol
LogP4.10
Rot. Bonds12

About bis(but-3-enyl) butyl phosphate

bis(but-3-enyl) butyl phosphate (PubChem CID 122452466) has the molecular formula C12H23O4P and a molecular weight of 262.29 g/mol. Its IUPAC name is bis(but-3-enyl) butyl phosphate.

Molecular Properties

Compound Namebis(but-3-enyl) butyl phosphate
PubChem CID122452466
Molecular FormulaC12H23O4P
Molecular Weight262.29 g/mol
Exact Mass262.13
IUPAC Namebis(but-3-enyl) butyl phosphate
SMILESC=CCCOP(=O)(OCCC=C)OCCCC
InChIInChI=1S/C12H23O4P/c1-4-7-10-14-17(13,15-11-8-5-2)16-12-9-6-3/h4-5H,1-2,6-12H2,3H3
InChIKeyBCDCNMBMLZQXJC-UHFFFAOYSA-N
XLogP4.10
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.29
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(but-3-enyl) butyl phosphate?
The IUPAC name of bis(but-3-enyl) butyl phosphate (CID 122452466) is bis(but-3-enyl) butyl phosphate.
What is the SMILES notation for bis(but-3-enyl) butyl phosphate?
The canonical SMILES for bis(but-3-enyl) butyl phosphate is C=CCCOP(=O)(OCCC=C)OCCCC.
What is the InChIKey of bis(but-3-enyl) butyl phosphate?
The InChIKey is BCDCNMBMLZQXJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23O4P/c1-4-7-10-14-17(13,15-11-8-5-2)16-12-9-6-3/h4-5H,1-2,6-12H2,3H3.
What are the key properties of bis(but-3-enyl) butyl phosphate?
bis(but-3-enyl) butyl phosphate has a molecular weight of 262.29 g/mol, XLogP of 4.10, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(but-3-enyl) butyl phosphate is sourced from PubChem (CID 122452466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).