hepta-1,5-dien-2-yl dimethyl phosphate

C9H17O4P — CID 54152049

IUPAChepta-1,5-dien-2-yl dimethyl phosphate
SMILESC=C(CCC=CC)OP(=O)(OC)OC
InChIInChI=1S/C9H17O4P/c1-5-6-7-8-9(2)13-14(10,11-3)12-4/h5-6H,2,7-8H2,1,3-4H3
InChIKeyOIKSJFYDIPFMGC-UHFFFAOYSA-N
MW220.20 g/mol
LogP3.27
Rot. Bonds7

About hepta-1,5-dien-2-yl dimethyl phosphate

hepta-1,5-dien-2-yl dimethyl phosphate (PubChem CID 54152049) has the molecular formula C9H17O4P and a molecular weight of 220.20 g/mol. Its IUPAC name is hepta-1,5-dien-2-yl dimethyl phosphate.

Molecular Properties

Compound Namehepta-1,5-dien-2-yl dimethyl phosphate
PubChem CID54152049
Molecular FormulaC9H17O4P
Molecular Weight220.20 g/mol
Exact Mass220.09
IUPAC Namehepta-1,5-dien-2-yl dimethyl phosphate
SMILESC=C(CCC=CC)OP(=O)(OC)OC
InChIInChI=1S/C9H17O4P/c1-5-6-7-8-9(2)13-14(10,11-3)12-4/h5-6H,2,7-8H2,1,3-4H3
InChIKeyOIKSJFYDIPFMGC-UHFFFAOYSA-N
XLogP3.27
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.20
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Phosphoric acid mono-((E)-dec-4-enyl) ester
CID 11276402
1-Cyclopenten-1-yl diethyl phosphate
CID 11063950
butoxy-[(E)-oct-4-en-4-yl]-oxophosphanium
CID 11172316
diethyl [(Z)-hex-2-enyl] phosphate
CID 14415553
diethyl [(E)-hex-2-enyl] phosphate
CID 14415554
diethyl [(Z,2S)-oct-3-en-2-yl] phosphate
CID 46850470
Di-ethyl cyclohexadienyl phosphate
CID 102409695
diethyl [(E)-non-5-en-4-yl] phosphate
CID 134891116
diethyl [(E)-hept-3-en-2-yl] phosphate
CID 134891133
diethyl [(Z)-pent-2-enyl] phosphate
CID 135072938
CID 178269987
CID 178269987
Cyclohexa-1,3-dien-1-yl dimethyl phosphate
CID 85577953

Frequently Asked Questions

What is the IUPAC name of hepta-1,5-dien-2-yl dimethyl phosphate?
The IUPAC name of hepta-1,5-dien-2-yl dimethyl phosphate (CID 54152049) is hepta-1,5-dien-2-yl dimethyl phosphate.
What is the SMILES notation for hepta-1,5-dien-2-yl dimethyl phosphate?
The canonical SMILES for hepta-1,5-dien-2-yl dimethyl phosphate is C=C(CCC=CC)OP(=O)(OC)OC.
What is the InChIKey of hepta-1,5-dien-2-yl dimethyl phosphate?
The InChIKey is OIKSJFYDIPFMGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17O4P/c1-5-6-7-8-9(2)13-14(10,11-3)12-4/h5-6H,2,7-8H2,1,3-4H3.
What are the key properties of hepta-1,5-dien-2-yl dimethyl phosphate?
hepta-1,5-dien-2-yl dimethyl phosphate has a molecular weight of 220.20 g/mol, XLogP of 3.27, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hepta-1,5-dien-2-yl dimethyl phosphate is sourced from PubChem (CID 54152049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).