butyl [(1Z)-1-chlorobuta-1,3-dien-2-yl] pentyl phosphate

C13H24ClO4P — CID 134288650

IUPACbutyl [(1Z)-1-chlorobuta-1,3-dien-2-yl] pentyl phosphate
SMILESC=C/C(=C/Cl)OP(=O)(OCCCC)OCCCCC
InChIInChI=1S/C13H24ClO4P/c1-4-7-9-11-17-19(15,16-10-8-5-2)18-13(6-3)12-14/h6,12H,3-5,7-11H2,1-2H3/b13-12-
InChIKeyCELZIUQKQZFFMU-SEYXRHQNSA-N
MW310.76 g/mol
LogP5.40
Rot. Bonds12

About butyl [(1Z)-1-chlorobuta-1,3-dien-2-yl] pentyl phosphate

butyl [(1Z)-1-chlorobuta-1,3-dien-2-yl] pentyl phosphate (PubChem CID 134288650) has the molecular formula C13H24ClO4P and a molecular weight of 310.76 g/mol. Its IUPAC name is butyl [(1Z)-1-chlorobuta-1,3-dien-2-yl] pentyl phosphate.

Molecular Properties

Compound Namebutyl [(1Z)-1-chlorobuta-1,3-dien-2-yl] pentyl phosphate
PubChem CID134288650
Molecular FormulaC13H24ClO4P
Molecular Weight310.76 g/mol
Exact Mass310.11
IUPAC Namebutyl [(1Z)-1-chlorobuta-1,3-dien-2-yl] pentyl phosphate
SMILESC=C/C(=C/Cl)OP(=O)(OCCCC)OCCCCC
InChIInChI=1S/C13H24ClO4P/c1-4-7-9-11-17-19(15,16-10-8-5-2)18-13(6-3)12-14/h6,12H,3-5,7-11H2,1-2H3/b13-12-
InChIKeyCELZIUQKQZFFMU-SEYXRHQNSA-N
XLogP5.40
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.76
LogP ≤ 55.40
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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Related Compounds

dibutyl decyl phosphate
CID 19784867
butyl dihexyl phosphate
CID 22497695
sodium;hydride;[methoxy(pentoxy)phosphoryl] prop-2-enoate
CID 174941326
dodecyl dioctyl phosphate
CID 57134013
diheptyl hexyl phosphate
CID 175578950
icosyl bis(tridec-12-enyl) phosphate
CID 156683093
potassium tris-decyl phosphate
CID 21118666
diheptyl propyl phosphate
CID 22497721
methane;trioctyl phosphate
CID 174464331
alumane;trioctyl phosphate
CID 175071420
tributyl phosphate;trihydrochloride
CID 173157313
terbium;tributyl phosphate
CID 90187591

Frequently Asked Questions

What is the IUPAC name of butyl [(1Z)-1-chlorobuta-1,3-dien-2-yl] pentyl phosphate?
The IUPAC name of butyl [(1Z)-1-chlorobuta-1,3-dien-2-yl] pentyl phosphate (CID 134288650) is butyl [(1Z)-1-chlorobuta-1,3-dien-2-yl] pentyl phosphate.
What is the SMILES notation for butyl [(1Z)-1-chlorobuta-1,3-dien-2-yl] pentyl phosphate?
The canonical SMILES for butyl [(1Z)-1-chlorobuta-1,3-dien-2-yl] pentyl phosphate is C=C/C(=C/Cl)OP(=O)(OCCCC)OCCCCC.
What is the InChIKey of butyl [(1Z)-1-chlorobuta-1,3-dien-2-yl] pentyl phosphate?
The InChIKey is CELZIUQKQZFFMU-SEYXRHQNSA-N. The full InChI is InChI=1S/C13H24ClO4P/c1-4-7-9-11-17-19(15,16-10-8-5-2)18-13(6-3)12-14/h6,12H,3-5,7-11H2,1-2H3/b13-12-.
What are the key properties of butyl [(1Z)-1-chlorobuta-1,3-dien-2-yl] pentyl phosphate?
butyl [(1Z)-1-chlorobuta-1,3-dien-2-yl] pentyl phosphate has a molecular weight of 310.76 g/mol, XLogP of 5.40, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl [(1Z)-1-chlorobuta-1,3-dien-2-yl] pentyl phosphate is sourced from PubChem (CID 134288650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).