[(Z)-3-methylhept-3-enyl] phosphono hydrogen phosphate

C8H18O7P2 — CID 102509629

IUPAC[(Z)-3-methylhept-3-enyl] phosphono hydrogen phosphate
SMILESCCC/C=C(/C)CCOP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C8H18O7P2/c1-3-4-5-8(2)6-7-14-17(12,13)15-16(9,10)11/h5H,3-4,6-7H2,1-2H3,(H,12,13)(H2,9,10,11)/b8-5-
InChIKeyBZFPEUCNGUVBIW-YVMONPNESA-N
MW288.17 g/mol
LogP2.35
Rot. Bonds8

About [(Z)-3-methylhept-3-enyl] phosphono hydrogen phosphate

[(Z)-3-methylhept-3-enyl] phosphono hydrogen phosphate (PubChem CID 102509629) has the molecular formula C8H18O7P2 and a molecular weight of 288.17 g/mol. Its IUPAC name is [(Z)-3-methylhept-3-enyl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name[(Z)-3-methylhept-3-enyl] phosphono hydrogen phosphate
PubChem CID102509629
Molecular FormulaC8H18O7P2
Molecular Weight288.17 g/mol
Exact Mass288.05
IUPAC Name[(Z)-3-methylhept-3-enyl] phosphono hydrogen phosphate
SMILESCCC/C=C(/C)CCOP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C8H18O7P2/c1-3-4-5-8(2)6-7-14-17(12,13)15-16(9,10)11/h5H,3-4,6-7H2,1-2H3,(H,12,13)(H2,9,10,11)/b8-5-
InChIKeyBZFPEUCNGUVBIW-YVMONPNESA-N
XLogP2.35
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.17
LogP ≤ 52.35
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'}

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Frequently Asked Questions

What is the IUPAC name of [(Z)-3-methylhept-3-enyl] phosphono hydrogen phosphate?
The IUPAC name of [(Z)-3-methylhept-3-enyl] phosphono hydrogen phosphate (CID 102509629) is [(Z)-3-methylhept-3-enyl] phosphono hydrogen phosphate.
What is the SMILES notation for [(Z)-3-methylhept-3-enyl] phosphono hydrogen phosphate?
The canonical SMILES for [(Z)-3-methylhept-3-enyl] phosphono hydrogen phosphate is CCC/C=C(/C)CCOP(=O)(O)OP(=O)(O)O.
What is the InChIKey of [(Z)-3-methylhept-3-enyl] phosphono hydrogen phosphate?
The InChIKey is BZFPEUCNGUVBIW-YVMONPNESA-N. The full InChI is InChI=1S/C8H18O7P2/c1-3-4-5-8(2)6-7-14-17(12,13)15-16(9,10)11/h5H,3-4,6-7H2,1-2H3,(H,12,13)(H2,9,10,11)/b8-5-.
What are the key properties of [(Z)-3-methylhept-3-enyl] phosphono hydrogen phosphate?
[(Z)-3-methylhept-3-enyl] phosphono hydrogen phosphate has a molecular weight of 288.17 g/mol, XLogP of 2.35, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-3-methylhept-3-enyl] phosphono hydrogen phosphate is sourced from PubChem (CID 102509629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).