dimethyl penta-1,3-dien-3-yl phosphate

C7H13O4P — CID 54296380

IUPACdimethyl penta-1,3-dien-3-yl phosphate
SMILESC=CC(=CC)OP(=O)(OC)OC
InChIInChI=1S/C7H13O4P/c1-5-7(6-2)11-12(8,9-3)10-4/h5-6H,1H2,2-4H3
InChIKeySBBFSKDOWWSONS-UHFFFAOYSA-N
MW192.15 g/mol
LogP2.49
Rot. Bonds5

About dimethyl penta-1,3-dien-3-yl phosphate

dimethyl penta-1,3-dien-3-yl phosphate (PubChem CID 54296380) has the molecular formula C7H13O4P and a molecular weight of 192.15 g/mol. Its IUPAC name is dimethyl penta-1,3-dien-3-yl phosphate.

Molecular Properties

Compound Namedimethyl penta-1,3-dien-3-yl phosphate
PubChem CID54296380
Molecular FormulaC7H13O4P
Molecular Weight192.15 g/mol
Exact Mass192.06
IUPAC Namedimethyl penta-1,3-dien-3-yl phosphate
SMILESC=CC(=CC)OP(=O)(OC)OC
InChIInChI=1S/C7H13O4P/c1-5-7(6-2)11-12(8,9-3)10-4/h5-6H,1H2,2-4H3
InChIKeySBBFSKDOWWSONS-UHFFFAOYSA-N
XLogP2.49
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.15
LogP ≤ 52.49
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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Frequently Asked Questions

What is the IUPAC name of dimethyl penta-1,3-dien-3-yl phosphate?
The IUPAC name of dimethyl penta-1,3-dien-3-yl phosphate (CID 54296380) is dimethyl penta-1,3-dien-3-yl phosphate.
What is the SMILES notation for dimethyl penta-1,3-dien-3-yl phosphate?
The canonical SMILES for dimethyl penta-1,3-dien-3-yl phosphate is C=CC(=CC)OP(=O)(OC)OC.
What is the InChIKey of dimethyl penta-1,3-dien-3-yl phosphate?
The InChIKey is SBBFSKDOWWSONS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13O4P/c1-5-7(6-2)11-12(8,9-3)10-4/h5-6H,1H2,2-4H3.
What are the key properties of dimethyl penta-1,3-dien-3-yl phosphate?
dimethyl penta-1,3-dien-3-yl phosphate has a molecular weight of 192.15 g/mol, XLogP of 2.49, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl penta-1,3-dien-3-yl phosphate is sourced from PubChem (CID 54296380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).