3-ethylpent-2-enyl phosphono hydrogen phosphate

C7H16O7P2 — CID 155537943

IUPAC3-ethylpent-2-enyl phosphono hydrogen phosphate
SMILESCCC(=CCOP(=O)(O)OP(=O)(O)O)CC
InChIInChI=1S/C7H16O7P2/c1-3-7(4-2)5-6-13-16(11,12)14-15(8,9)10/h5H,3-4,6H2,1-2H3,(H,11,12)(H2,8,9,10)
InChIKeyTZCILBOEMCKTEA-UHFFFAOYSA-N
MW274.15 g/mol
LogP1.96
Rot. Bonds7

About 3-ethylpent-2-enyl phosphono hydrogen phosphate

3-ethylpent-2-enyl phosphono hydrogen phosphate (PubChem CID 155537943) has the molecular formula C7H16O7P2 and a molecular weight of 274.15 g/mol. Its IUPAC name is 3-ethylpent-2-enyl phosphono hydrogen phosphate.

Molecular Properties

Compound Name3-ethylpent-2-enyl phosphono hydrogen phosphate
PubChem CID155537943
Molecular FormulaC7H16O7P2
Molecular Weight274.15 g/mol
Exact Mass274.04
IUPAC Name3-ethylpent-2-enyl phosphono hydrogen phosphate
SMILESCCC(=CCOP(=O)(O)OP(=O)(O)O)CC
InChIInChI=1S/C7H16O7P2/c1-3-7(4-2)5-6-13-16(11,12)14-15(8,9)10/h5H,3-4,6H2,1-2H3,(H,11,12)(H2,8,9,10)
InChIKeyTZCILBOEMCKTEA-UHFFFAOYSA-N
XLogP1.96
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.15
LogP ≤ 51.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 3-ethylpent-2-enyl phosphono hydrogen phosphate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-ethylpent-2-enyl phosphono hydrogen phosphate?
The IUPAC name of 3-ethylpent-2-enyl phosphono hydrogen phosphate (CID 155537943) is 3-ethylpent-2-enyl phosphono hydrogen phosphate.
What is the SMILES notation for 3-ethylpent-2-enyl phosphono hydrogen phosphate?
The canonical SMILES for 3-ethylpent-2-enyl phosphono hydrogen phosphate is CCC(=CCOP(=O)(O)OP(=O)(O)O)CC.
What is the InChIKey of 3-ethylpent-2-enyl phosphono hydrogen phosphate?
The InChIKey is TZCILBOEMCKTEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16O7P2/c1-3-7(4-2)5-6-13-16(11,12)14-15(8,9)10/h5H,3-4,6H2,1-2H3,(H,11,12)(H2,8,9,10).
What are the key properties of 3-ethylpent-2-enyl phosphono hydrogen phosphate?
3-ethylpent-2-enyl phosphono hydrogen phosphate has a molecular weight of 274.15 g/mol, XLogP of 1.96, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylpent-2-enyl phosphono hydrogen phosphate is sourced from PubChem (CID 155537943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).