[(E)-3-methyl-5-[(1S,4R,5R)-1,2,3,4,5-pentamethylcyclopent-2-en-1-yl]pent-2-enyl] phosphono hydrogen phosphate

C16H30O7P2 — CID 138388124

IUPAC[(E)-3-methyl-5-[(1S,4R,5R)-1,2,3,4,5-pentamethylcyclopent-2-en-1-yl]pent-2-enyl] phosphono hydrogen phosphate
SMILESCC1=C(C)[C@@](C)(CC/C(C)=C/COP(=O)(O)OP(=O)(O)O)[C@H](C)[C@H]1C
InChIInChI=1S/C16H30O7P2/c1-11(8-10-22-25(20,21)23-24(17,18)19)7-9-16(6)14(4)12(2)13(3)15(16)5/h8,12,14H,7,9-10H2,1-6H3,(H,20,21)(H2,17,18,19)/b11-8+/t12-,14+,16-/m0/s1
InChIKeyZODJECNQEXUGEC-WBUYXRLSSA-N
MW396.36 g/mol
LogP4.57
Rot. Bonds8

About [(E)-3-methyl-5-[(1S,4R,5R)-1,2,3,4,5-pentamethylcyclopent-2-en-1-yl]pent-2-enyl] phosphono hydrogen phosphate

[(E)-3-methyl-5-[(1S,4R,5R)-1,2,3,4,5-pentamethylcyclopent-2-en-1-yl]pent-2-enyl] phosphono hydrogen phosphate (PubChem CID 138388124) has the molecular formula C16H30O7P2 and a molecular weight of 396.36 g/mol. Its IUPAC name is [(E)-3-methyl-5-[(1S,4R,5R)-1,2,3,4,5-pentamethylcyclopent-2-en-1-yl]pent-2-enyl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name[(E)-3-methyl-5-[(1S,4R,5R)-1,2,3,4,5-pentamethylcyclopent-2-en-1-yl]pent-2-enyl] phosphono hydrogen phosphate
PubChem CID138388124
Molecular FormulaC16H30O7P2
Molecular Weight396.36 g/mol
Exact Mass396.15
IUPAC Name[(E)-3-methyl-5-[(1S,4R,5R)-1,2,3,4,5-pentamethylcyclopent-2-en-1-yl]pent-2-enyl] phosphono hydrogen phosphate
SMILESCC1=C(C)[C@@](C)(CC/C(C)=C/COP(=O)(O)OP(=O)(O)O)[C@H](C)[C@H]1C
InChIInChI=1S/C16H30O7P2/c1-11(8-10-22-25(20,21)23-24(17,18)19)7-9-16(6)14(4)12(2)13(3)15(16)5/h8,12,14H,7,9-10H2,1-6H3,(H,20,21)(H2,17,18,19)/b11-8+/t12-,14+,16-/m0/s1
InChIKeyZODJECNQEXUGEC-WBUYXRLSSA-N
XLogP4.57
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.36
LogP ≤ 54.57
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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Related Compounds

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[(E)-3-methyl-4-sulfanylbut-2-enyl] phosphono hydrogen phosphate
CID 70680577
3,7,11,15,19,23,27,31,35,39,43,47-dodecamethyloctatetraconta-2,6,10,14,18,22,26,30,34,38,42,46-dodecaenyl phosphono hydrogen phosphate
CID 57250072
[(2E,6Z,10E,14E,18E,22Z,26E,30E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaenyl] phosphono hydrogen phosphate
CID 11285785
[(2E,6Z,10E,14E,18E,22Z,26E)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaenyl] phosphono hydrogen phosphate
CID 11320104
phosphono [(2Z)-3,7,11-trimethyldodeca-2,6,10-trienyl] hydrogen phosphate
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[(E)-6-methoxy-3-methylhex-2-enyl] phosphono hydrogen phosphate
CID 15765318
phosphono [(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaenyl] hydrogen phosphate
CID 5280700
[(2Z,6Z,10E,14E)-3,7,11,15,19-pentamethylicosa-2,6,10,14,18-pentaenyl] phosphono hydrogen phosphate
CID 24892764
phosphono [(2Z,6Z)-3,7,11-trimethyldodeca-2,6,10-trienyl] hydrogen phosphate
CID 11132720
[(2E,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenyl] phosphono hydrogen phosphate
CID 5462210

Frequently Asked Questions

What is the IUPAC name of [(E)-3-methyl-5-[(1S,4R,5R)-1,2,3,4,5-pentamethylcyclopent-2-en-1-yl]pent-2-enyl] phosphono hydrogen phosphate?
The IUPAC name of [(E)-3-methyl-5-[(1S,4R,5R)-1,2,3,4,5-pentamethylcyclopent-2-en-1-yl]pent-2-enyl] phosphono hydrogen phosphate (CID 138388124) is [(E)-3-methyl-5-[(1S,4R,5R)-1,2,3,4,5-pentamethylcyclopent-2-en-1-yl]pent-2-enyl] phosphono hydrogen phosphate.
What is the SMILES notation for [(E)-3-methyl-5-[(1S,4R,5R)-1,2,3,4,5-pentamethylcyclopent-2-en-1-yl]pent-2-enyl] phosphono hydrogen phosphate?
The canonical SMILES for [(E)-3-methyl-5-[(1S,4R,5R)-1,2,3,4,5-pentamethylcyclopent-2-en-1-yl]pent-2-enyl] phosphono hydrogen phosphate is CC1=C(C)[C@@](C)(CC/C(C)=C/COP(=O)(O)OP(=O)(O)O)[C@H](C)[C@H]1C.
What is the InChIKey of [(E)-3-methyl-5-[(1S,4R,5R)-1,2,3,4,5-pentamethylcyclopent-2-en-1-yl]pent-2-enyl] phosphono hydrogen phosphate?
The InChIKey is ZODJECNQEXUGEC-WBUYXRLSSA-N. The full InChI is InChI=1S/C16H30O7P2/c1-11(8-10-22-25(20,21)23-24(17,18)19)7-9-16(6)14(4)12(2)13(3)15(16)5/h8,12,14H,7,9-10H2,1-6H3,(H,20,21)(H2,17,18,19)/b11-8+/t12-,14+,16-/m0/s1.
What are the key properties of [(E)-3-methyl-5-[(1S,4R,5R)-1,2,3,4,5-pentamethylcyclopent-2-en-1-yl]pent-2-enyl] phosphono hydrogen phosphate?
[(E)-3-methyl-5-[(1S,4R,5R)-1,2,3,4,5-pentamethylcyclopent-2-en-1-yl]pent-2-enyl] phosphono hydrogen phosphate has a molecular weight of 396.36 g/mol, XLogP of 4.57, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-methyl-5-[(1S,4R,5R)-1,2,3,4,5-pentamethylcyclopent-2-en-1-yl]pent-2-enyl] phosphono hydrogen phosphate is sourced from PubChem (CID 138388124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).