bis(but-3-enyl) butyl phosphate;dec-9-enyl bis(undec-10-enyl) phosphate;tris(hex-5-enyl) phosphate;tris(prop-2-enyl) phosphate

C71H132O16P4 — CID 159854943

IUPACbis(but-3-enyl) butyl phosphate;dec-9-enyl bis(undec-10-enyl) phosphate;tris(hex-5-enyl) phosphate;tris(prop-2-enyl) phosphate
SMILESC=CCCCCCCCCCOP(=O)(OCCCCCCCCC=C)OCCCCCCCCCC=C.C=CCCCCOP(=O)(OCCCCC=C)OCCCCC=C.C=CCCOP(=O)(OCCC=C)OCCCC.C=CCOP(=O)(OCC=C)OCC=C
InChIInChI=1S/C32H61O4P.C18H33O4P.C12H23O4P.C9H15O4P/c1-4-7-10-13-16-19-22-25-28-31-35-37(33,34-30-27-24-21-18-15-12-9-6-3)36-32-29-26-23-20-17-14-11-8-5-2;1-4-7-10-13-16-20-23(19,21-17-14-11-8-5-2)22-18-15-12-9-6-3;1-4-7-10-14-17(13,15-11-8-5-2)16-12-9-6-3;1-4-7-11-14(10,12-8-5-2)13-9-6-3/h4-6H,1-3,7-32H2;4-6H,1-3,7-18H2;4-5H,1-2,6-12H2,3H3;4-6H,1-3,7-9H2
InChIKeyNQKGKFBXJFSFNS-UHFFFAOYSA-N
MW1365.72 g/mol
LogP24.69
Rot. Bonds71

About bis(but-3-enyl) butyl phosphate;dec-9-enyl bis(undec-10-enyl) phosphate;tris(hex-5-enyl) phosphate;tris(prop-2-enyl) phosphate

bis(but-3-enyl) butyl phosphate;dec-9-enyl bis(undec-10-enyl) phosphate;tris(hex-5-enyl) phosphate;tris(prop-2-enyl) phosphate (PubChem CID 159854943) has the molecular formula C71H132O16P4 and a molecular weight of 1365.72 g/mol. Its IUPAC name is bis(but-3-enyl) butyl phosphate;dec-9-enyl bis(undec-10-enyl) phosphate;tris(hex-5-enyl) phosphate;tris(prop-2-enyl) phosphate.

Molecular Properties

Compound Namebis(but-3-enyl) butyl phosphate;dec-9-enyl bis(undec-10-enyl) phosphate;tris(hex-5-enyl) phosphate;tris(prop-2-enyl) phosphate
PubChem CID159854943
Molecular FormulaC71H132O16P4
Molecular Weight1365.72 g/mol
Exact Mass1364.85
IUPAC Namebis(but-3-enyl) butyl phosphate;dec-9-enyl bis(undec-10-enyl) phosphate;tris(hex-5-enyl) phosphate;tris(prop-2-enyl) phosphate
SMILESC=CCCCCCCCCCOP(=O)(OCCCCCCCCC=C)OCCCCCCCCCC=C.C=CCCCCOP(=O)(OCCCCC=C)OCCCCC=C.C=CCCOP(=O)(OCCC=C)OCCCC.C=CCOP(=O)(OCC=C)OCC=C
InChIInChI=1S/C32H61O4P.C18H33O4P.C12H23O4P.C9H15O4P/c1-4-7-10-13-16-19-22-25-28-31-35-37(33,34-30-27-24-21-18-15-12-9-6-3)36-32-29-26-23-20-17-14-11-8-5-2;1-4-7-10-13-16-20-23(19,21-17-14-11-8-5-2)22-18-15-12-9-6-3;1-4-7-10-14-17(13,15-11-8-5-2)16-12-9-6-3;1-4-7-11-14(10,12-8-5-2)13-9-6-3/h4-6H,1-3,7-32H2;4-6H,1-3,7-18H2;4-5H,1-2,6-12H2,3H3;4-6H,1-3,7-9H2
InChIKeyNQKGKFBXJFSFNS-UHFFFAOYSA-N
XLogP24.69
TPSA179.04 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds71
Heavy Atoms91
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001365.72
LogP ≤ 524.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

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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Related Compounds

icosyl bis(tridec-12-enyl) phosphate
CID 156683093
11-dibutoxyphosphorylundec-1-ene
CID 23108314
dibutyl decyl phosphate
CID 19784867
butyl dihexyl phosphate
CID 22497695
butyl prop-2-enyl 2,2,2-trifluoroethyl phosphate
CID 166490002
dodecyl dioctyl phosphate
CID 57134013
diheptyl hexyl phosphate
CID 175578950
ditert-butyl dec-9-enyl phosphate
CID 11405329
methane;trioctyl phosphate
CID 174464331
diheptyl propyl phosphate
CID 22497721
potassium tris-decyl phosphate
CID 21118666
alumane;trioctyl phosphate
CID 175071420

Frequently Asked Questions

What is the IUPAC name of bis(but-3-enyl) butyl phosphate;dec-9-enyl bis(undec-10-enyl) phosphate;tris(hex-5-enyl) phosphate;tris(prop-2-enyl) phosphate?
The IUPAC name of bis(but-3-enyl) butyl phosphate;dec-9-enyl bis(undec-10-enyl) phosphate;tris(hex-5-enyl) phosphate;tris(prop-2-enyl) phosphate (CID 159854943) is bis(but-3-enyl) butyl phosphate;dec-9-enyl bis(undec-10-enyl) phosphate;tris(hex-5-enyl) phosphate;tris(prop-2-enyl) phosphate.
What is the SMILES notation for bis(but-3-enyl) butyl phosphate;dec-9-enyl bis(undec-10-enyl) phosphate;tris(hex-5-enyl) phosphate;tris(prop-2-enyl) phosphate?
The canonical SMILES for bis(but-3-enyl) butyl phosphate;dec-9-enyl bis(undec-10-enyl) phosphate;tris(hex-5-enyl) phosphate;tris(prop-2-enyl) phosphate is C=CCCCCCCCCCOP(=O)(OCCCCCCCCC=C)OCCCCCCCCCC=C.C=CCCCCOP(=O)(OCCCCC=C)OCCCCC=C.C=CCCOP(=O)(OCCC=C)OCCCC.C=CCOP(=O)(OCC=C)OCC=C.
What is the InChIKey of bis(but-3-enyl) butyl phosphate;dec-9-enyl bis(undec-10-enyl) phosphate;tris(hex-5-enyl) phosphate;tris(prop-2-enyl) phosphate?
The InChIKey is NQKGKFBXJFSFNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H61O4P.C18H33O4P.C12H23O4P.C9H15O4P/c1-4-7-10-13-16-19-22-25-28-31-35-37(33,34-30-27-24-21-18-15-12-9-6-3)36-32-29-26-23-20-17-14-11-8-5-2;1-4-7-10-13-16-20-23(19,21-17-14-11-8-5-2)22-18-15-12-9-6-3;1-4-7-10-14-17(13,15-11-8-5-2)16-12-9-6-3;1-4-7-11-14(10,12-8-5-2)13-9-6-3/h4-6H,1-3,7-32H2;4-6H,1-3,7-18H2;4-5H,1-2,6-12H2,3H3;4-6H,1-3,7-9H2.
What are the key properties of bis(but-3-enyl) butyl phosphate;dec-9-enyl bis(undec-10-enyl) phosphate;tris(hex-5-enyl) phosphate;tris(prop-2-enyl) phosphate?
bis(but-3-enyl) butyl phosphate;dec-9-enyl bis(undec-10-enyl) phosphate;tris(hex-5-enyl) phosphate;tris(prop-2-enyl) phosphate has a molecular weight of 1365.72 g/mol, XLogP of 24.69, 71 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for bis(but-3-enyl) butyl phosphate;dec-9-enyl bis(undec-10-enyl) phosphate;tris(hex-5-enyl) phosphate;tris(prop-2-enyl) phosphate is sourced from PubChem (CID 159854943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).