[(E)-3,8-dimethyldec-7-enyl] phosphono hydrogen phosphate

C12H26O7P2 — CID 5462166

IUPAC[(E)-3,8-dimethyldec-7-enyl] phosphono hydrogen phosphate
SMILESCC/C(C)=C/CCCC(C)CCOP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C12H26O7P2/c1-4-11(2)7-5-6-8-12(3)9-10-18-21(16,17)19-20(13,14)15/h7,12H,4-6,8-10H2,1-3H3,(H,16,17)(H2,13,14,15)/b11-7+
InChIKeyFFBTVOMODCZDNV-YRNVUSSQSA-N
MW344.28 g/mol
LogP3.77
Rot. Bonds11

About [(E)-3,8-dimethyldec-7-enyl] phosphono hydrogen phosphate

[(E)-3,8-dimethyldec-7-enyl] phosphono hydrogen phosphate (PubChem CID 5462166) has the molecular formula C12H26O7P2 and a molecular weight of 344.28 g/mol. Its IUPAC name is [(E)-3,8-dimethyldec-7-enyl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name[(E)-3,8-dimethyldec-7-enyl] phosphono hydrogen phosphate
PubChem CID5462166
Molecular FormulaC12H26O7P2
Molecular Weight344.28 g/mol
Exact Mass344.12
IUPAC Name[(E)-3,8-dimethyldec-7-enyl] phosphono hydrogen phosphate
SMILESCC/C(C)=C/CCCC(C)CCOP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C12H26O7P2/c1-4-11(2)7-5-6-8-12(3)9-10-18-21(16,17)19-20(13,14)15/h7,12H,4-6,8-10H2,1-3H3,(H,16,17)(H2,13,14,15)/b11-7+
InChIKeyFFBTVOMODCZDNV-YRNVUSSQSA-N
XLogP3.77
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.28
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(Z)-3-methylhept-3-enyl] phosphono hydrogen phosphate
CID 102509629
[(6Z,10Z,14Z,18E,22E)-3,7,11,15,19,23,27-heptamethyloctacosa-6,10,14,18,22,26-hexaenyl] dihydrogen phosphate
CID 73427393
[(6Z,10Z,14Z,18Z,22Z,26Z,30Z,34Z,38Z,42Z,46Z,50Z,54Z,58Z,62Z,66E,70E)-3,7,11,15,19,23,27,31,35,39,43,47,51,55,59,63,67,71,75-nonadecamethylhexaheptaconta-6,10,14,18,22,26,30,34,38,42,46,50,54,58,62,66,70,74-octadecaenyl] dihydrogen phosphate
CID 91820439
[(6Z,10Z,14Z,18Z,22Z,26Z,30Z,34Z,38Z,42E,46E)-3,7,11,15,19,23,27,31,35,39,43,47,51-tridecamethyldopentaconta-6,10,14,18,22,26,30,34,38,42,46,50-dodecaenyl] dihydrogen phosphate
CID 91819787
phosphono [(Z,7R)-3,7,11-trimethyldodec-2-enyl] hydrogen phosphate
CID 129412288
[(6Z,10Z,14Z,18Z,22Z,26Z,30Z,34Z,38E,42E)-3,7,11,15,19,23,27,31,35,39,43,47-dodecamethyloctatetraconta-6,10,14,18,22,26,30,34,38,42-decaenyl] dihydrogen phosphate
CID 91819914
phosphono [(2E)-3,7,11,15-tetramethylhexadeca-2,14-dienyl] hydrogen phosphate
CID 25244233
3-methylpent-4-enyl phosphono hydrogen phosphate
CID 101387104
[(2E,6E)-3,7-dimethyl-8-propoxyocta-2,6-dienyl] phosphono hydrogen phosphate
CID 10339229
butyl phosphono hydrogen phosphate
CID 22278195
[(2E,6E)-3,7-dimethyltrideca-2,6-dienyl] phosphono hydrogen phosphate
CID 127049367
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

Frequently Asked Questions

What is the IUPAC name of [(E)-3,8-dimethyldec-7-enyl] phosphono hydrogen phosphate?
The IUPAC name of [(E)-3,8-dimethyldec-7-enyl] phosphono hydrogen phosphate (CID 5462166) is [(E)-3,8-dimethyldec-7-enyl] phosphono hydrogen phosphate.
What is the SMILES notation for [(E)-3,8-dimethyldec-7-enyl] phosphono hydrogen phosphate?
The canonical SMILES for [(E)-3,8-dimethyldec-7-enyl] phosphono hydrogen phosphate is CC/C(C)=C/CCCC(C)CCOP(=O)(O)OP(=O)(O)O.
What is the InChIKey of [(E)-3,8-dimethyldec-7-enyl] phosphono hydrogen phosphate?
The InChIKey is FFBTVOMODCZDNV-YRNVUSSQSA-N. The full InChI is InChI=1S/C12H26O7P2/c1-4-11(2)7-5-6-8-12(3)9-10-18-21(16,17)19-20(13,14)15/h7,12H,4-6,8-10H2,1-3H3,(H,16,17)(H2,13,14,15)/b11-7+.
What are the key properties of [(E)-3,8-dimethyldec-7-enyl] phosphono hydrogen phosphate?
[(E)-3,8-dimethyldec-7-enyl] phosphono hydrogen phosphate has a molecular weight of 344.28 g/mol, XLogP of 3.77, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3,8-dimethyldec-7-enyl] phosphono hydrogen phosphate is sourced from PubChem (CID 5462166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).