phosphono [(E)-3,7,11-trimethyldodec-2-enyl] hydrogen phosphate

C15H32O7P2 — CID 66545763

IUPACphosphono [(E)-3,7,11-trimethyldodec-2-enyl] hydrogen phosphate
SMILESC/C(=C\COP(=O)(O)OP(=O)(O)O)CCCC(C)CCCC(C)C
InChIInChI=1S/C15H32O7P2/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-21-24(19,20)22-23(16,17)18/h11,13-14H,5-10,12H2,1-4H3,(H,19,20)(H2,16,17,18)/b15-11+
InChIKeyIIELEYQUFKXFGM-RVDMUPIBSA-N
MW386.36 g/mol
LogP4.79
Rot. Bonds13

About phosphono [(E)-3,7,11-trimethyldodec-2-enyl] hydrogen phosphate

phosphono [(E)-3,7,11-trimethyldodec-2-enyl] hydrogen phosphate (PubChem CID 66545763) has the molecular formula C15H32O7P2 and a molecular weight of 386.36 g/mol. Its IUPAC name is phosphono [(E)-3,7,11-trimethyldodec-2-enyl] hydrogen phosphate.

Molecular Properties

Compound Namephosphono [(E)-3,7,11-trimethyldodec-2-enyl] hydrogen phosphate
PubChem CID66545763
Molecular FormulaC15H32O7P2
Molecular Weight386.36 g/mol
Exact Mass386.16
IUPAC Namephosphono [(E)-3,7,11-trimethyldodec-2-enyl] hydrogen phosphate
SMILESC/C(=C\COP(=O)(O)OP(=O)(O)O)CCCC(C)CCCC(C)C
InChIInChI=1S/C15H32O7P2/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-21-24(19,20)22-23(16,17)18/h11,13-14H,5-10,12H2,1-4H3,(H,19,20)(H2,16,17,18)/b15-11+
InChIKeyIIELEYQUFKXFGM-RVDMUPIBSA-N
XLogP4.79
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.36
LogP ≤ 54.79
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 phosphono [(E)-3,7,11-trimethyldodec-2-enyl] hydrogen phosphate?
The IUPAC name of phosphono [(E)-3,7,11-trimethyldodec-2-enyl] hydrogen phosphate (CID 66545763) is phosphono [(E)-3,7,11-trimethyldodec-2-enyl] hydrogen phosphate.
What is the SMILES notation for phosphono [(E)-3,7,11-trimethyldodec-2-enyl] hydrogen phosphate?
The canonical SMILES for phosphono [(E)-3,7,11-trimethyldodec-2-enyl] hydrogen phosphate is C/C(=C\COP(=O)(O)OP(=O)(O)O)CCCC(C)CCCC(C)C.
What is the InChIKey of phosphono [(E)-3,7,11-trimethyldodec-2-enyl] hydrogen phosphate?
The InChIKey is IIELEYQUFKXFGM-RVDMUPIBSA-N. The full InChI is InChI=1S/C15H32O7P2/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-21-24(19,20)22-23(16,17)18/h11,13-14H,5-10,12H2,1-4H3,(H,19,20)(H2,16,17,18)/b15-11+.
What are the key properties of phosphono [(E)-3,7,11-trimethyldodec-2-enyl] hydrogen phosphate?
phosphono [(E)-3,7,11-trimethyldodec-2-enyl] hydrogen phosphate has a molecular weight of 386.36 g/mol, XLogP of 4.79, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phosphono [(E)-3,7,11-trimethyldodec-2-enyl] hydrogen phosphate is sourced from PubChem (CID 66545763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).