hepta-1,3-dienyl phosphono hydrogen phosphate

C7H14O7P2 — CID 168865711

IUPAChepta-1,3-dienyl phosphono hydrogen phosphate
SMILESCCCC=CC=COP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C7H14O7P2/c1-2-3-4-5-6-7-13-16(11,12)14-15(8,9)10/h4-7H,2-3H2,1H3,(H,11,12)(H2,8,9,10)
InChIKeyISWFSXZFYOVAAX-UHFFFAOYSA-N
MW272.13 g/mol
LogP2.08
Rot. Bonds7

About hepta-1,3-dienyl phosphono hydrogen phosphate

hepta-1,3-dienyl phosphono hydrogen phosphate (PubChem CID 168865711) has the molecular formula C7H14O7P2 and a molecular weight of 272.13 g/mol. Its IUPAC name is hepta-1,3-dienyl phosphono hydrogen phosphate.

Molecular Properties

Compound Namehepta-1,3-dienyl phosphono hydrogen phosphate
PubChem CID168865711
Molecular FormulaC7H14O7P2
Molecular Weight272.13 g/mol
Exact Mass272.02
IUPAC Namehepta-1,3-dienyl phosphono hydrogen phosphate
SMILESCCCC=CC=COP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C7H14O7P2/c1-2-3-4-5-6-7-13-16(11,12)14-15(8,9)10/h4-7H,2-3H2,1H3,(H,11,12)(H2,8,9,10)
InChIKeyISWFSXZFYOVAAX-UHFFFAOYSA-N
XLogP2.08
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.13
LogP ≤ 52.08
H-Bond Donors ≤ 53
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'}

Analyze hepta-1,3-dienyl 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

Related Compounds

methyl deca-2,4,6-trienoate
CID 57131946
bis(hept-1-enyl) hydrogen phosphate
CID 54526218
[(2E,4E)-octa-2,4-dienoyl] (2E,4E)-octa-2,4-dienoate
CID 51357065
tris[(1E,3E)-octadeca-1,3-dienyl] phosphate
CID 129138291
bis(hept-1-enyl) hydrogen phosphate;bis(non-1-enyl) hydrogen phosphate;bis(oct-1-enyl) hydrogen phosphate
CID 160525345
(4E)-octa-2,4-dienal
CID 175603405
[(E)-hex-1-enyl] dihydrogen phosphate
CID 19800837
[(Z)-3-methylhept-3-enyl] phosphono hydrogen phosphate
CID 102509629
pent-1-enylphosphonic acid
CID 54140925
(2Z,4Z,6E)-deca-2,4,6-triene;ethane;methane
CID 178167851
but-1-enyl propyl hydrogen phosphate
CID 150120968
[(E)-non-1-enyl] dihydrogen phosphate
CID 19800808

Frequently Asked Questions

What is the IUPAC name of hepta-1,3-dienyl phosphono hydrogen phosphate?
The IUPAC name of hepta-1,3-dienyl phosphono hydrogen phosphate (CID 168865711) is hepta-1,3-dienyl phosphono hydrogen phosphate.
What is the SMILES notation for hepta-1,3-dienyl phosphono hydrogen phosphate?
The canonical SMILES for hepta-1,3-dienyl phosphono hydrogen phosphate is CCCC=CC=COP(=O)(O)OP(=O)(O)O.
What is the InChIKey of hepta-1,3-dienyl phosphono hydrogen phosphate?
The InChIKey is ISWFSXZFYOVAAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O7P2/c1-2-3-4-5-6-7-13-16(11,12)14-15(8,9)10/h4-7H,2-3H2,1H3,(H,11,12)(H2,8,9,10).
What are the key properties of hepta-1,3-dienyl phosphono hydrogen phosphate?
hepta-1,3-dienyl phosphono hydrogen phosphate has a molecular weight of 272.13 g/mol, XLogP of 2.08, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hepta-1,3-dienyl phosphono hydrogen phosphate is sourced from PubChem (CID 168865711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).