ditert-butyl penta-2,4-dien-2-yl phosphate

C13H25O4P — CID 123866768

IUPACditert-butyl penta-2,4-dien-2-yl phosphate
SMILESC=CC=C(C)OP(=O)(OC(C)(C)C)OC(C)(C)C
InChIInChI=1S/C13H25O4P/c1-9-10-11(2)15-18(14,16-12(3,4)5)17-13(6,7)8/h9-10H,1H2,2-8H3
InChIKeyYGHHXBUSPNWZAA-UHFFFAOYSA-N
MW276.31 g/mol
LogP4.83
Rot. Bonds5

About ditert-butyl penta-2,4-dien-2-yl phosphate

ditert-butyl penta-2,4-dien-2-yl phosphate (PubChem CID 123866768) has the molecular formula C13H25O4P and a molecular weight of 276.31 g/mol. Its IUPAC name is ditert-butyl penta-2,4-dien-2-yl phosphate.

Molecular Properties

Compound Nameditert-butyl penta-2,4-dien-2-yl phosphate
PubChem CID123866768
Molecular FormulaC13H25O4P
Molecular Weight276.31 g/mol
Exact Mass276.15
IUPAC Nameditert-butyl penta-2,4-dien-2-yl phosphate
SMILESC=CC=C(C)OP(=O)(OC(C)(C)C)OC(C)(C)C
InChIInChI=1S/C13H25O4P/c1-9-10-11(2)15-18(14,16-12(3,4)5)17-13(6,7)8/h9-10H,1H2,2-8H3
InChIKeyYGHHXBUSPNWZAA-UHFFFAOYSA-N
XLogP4.83
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.31
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

Diethyl penta-1,3-dien-3-yl phosphate
CID 54527451
tris[(3E)-penta-1,3-dien-2-yl] phosphate
CID 88803338
tris[(3Z)-penta-1,3-dien-3-yl] phosphate
CID 88803675
tris[(E)-but-2-en-2-yl] phosphate
CID 121482577
[(3E)-hexa-1,3,5-trien-3-yl] [(2E)-penta-2,4-dien-2-yl] hydrogen phosphate
CID 130256561
bis[(3E,5Z)-hepta-1,3,5-trien-4-yl] [(3E,5Z)-octa-1,3,5,7-tetraen-4-yl] phosphate
CID 130346880
[(3E,5Z)-hepta-1,3,5-trien-3-yl] [(3E,5Z)-octa-1,3,5,7-tetraen-3-yl] hydrogen phosphate
CID 132192311
tris[(3E,5Z)-octa-1,3,5,7-tetraen-3-yl] phosphate
CID 134341219
[(2E,4Z)-hepta-2,4,6-trien-3-yl]oxy-[(3E,5Z)-octa-1,3,5,7-tetraen-3-yl]oxy-oxophosphanium
CID 156056609
bis[(2E,4Z)-hepta-2,4,6-trien-3-yl] [(3E,5Z)-hepta-1,3,5-trien-4-yl] phosphate
CID 156393828
[(2E,4Z)-hepta-2,4,6-trien-3-yl] [(3E,5Z)-hepta-1,3,5-trien-4-yl] [(2Z,4E,6Z)-octa-2,4,6-trien-4-yl] phosphate
CID 156393830
[(2E,4Z)-hepta-2,4,6-trien-3-yl] [(3E,5Z)-hepta-1,3,5-trien-4-yl] [(3E,5Z)-octa-1,3,5,7-tetraen-4-yl] phosphate
CID 156393835

Frequently Asked Questions

What is the IUPAC name of ditert-butyl penta-2,4-dien-2-yl phosphate?
The IUPAC name of ditert-butyl penta-2,4-dien-2-yl phosphate (CID 123866768) is ditert-butyl penta-2,4-dien-2-yl phosphate.
What is the SMILES notation for ditert-butyl penta-2,4-dien-2-yl phosphate?
The canonical SMILES for ditert-butyl penta-2,4-dien-2-yl phosphate is C=CC=C(C)OP(=O)(OC(C)(C)C)OC(C)(C)C.
What is the InChIKey of ditert-butyl penta-2,4-dien-2-yl phosphate?
The InChIKey is YGHHXBUSPNWZAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25O4P/c1-9-10-11(2)15-18(14,16-12(3,4)5)17-13(6,7)8/h9-10H,1H2,2-8H3.
What are the key properties of ditert-butyl penta-2,4-dien-2-yl phosphate?
ditert-butyl penta-2,4-dien-2-yl phosphate has a molecular weight of 276.31 g/mol, XLogP of 4.83, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl penta-2,4-dien-2-yl phosphate is sourced from PubChem (CID 123866768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).