diethyl [(E)-7-hydroxy-3,7-dimethyloct-1-enyl] phosphate

C14H29O5P — CID 19862296

IUPACdiethyl [(E)-7-hydroxy-3,7-dimethyloct-1-enyl] phosphate
SMILESCCOP(=O)(O/C=C/C(C)CCCC(C)(C)O)OCC
InChIInChI=1S/C14H29O5P/c1-6-17-20(16,18-7-2)19-12-10-13(3)9-8-11-14(4,5)15/h10,12-13,15H,6-9,11H2,1-5H3/b12-10+
InChIKeyXJJZRQCVMVHZMQ-ZRDIBKRKSA-N
MW308.36 g/mol
LogP4.28
Rot. Bonds11

About diethyl [(E)-7-hydroxy-3,7-dimethyloct-1-enyl] phosphate

diethyl [(E)-7-hydroxy-3,7-dimethyloct-1-enyl] phosphate (PubChem CID 19862296) has the molecular formula C14H29O5P and a molecular weight of 308.36 g/mol. Its IUPAC name is diethyl [(E)-7-hydroxy-3,7-dimethyloct-1-enyl] phosphate.

Molecular Properties

Compound Namediethyl [(E)-7-hydroxy-3,7-dimethyloct-1-enyl] phosphate
PubChem CID19862296
Molecular FormulaC14H29O5P
Molecular Weight308.36 g/mol
Exact Mass308.18
IUPAC Namediethyl [(E)-7-hydroxy-3,7-dimethyloct-1-enyl] phosphate
SMILESCCOP(=O)(O/C=C/C(C)CCCC(C)(C)O)OCC
InChIInChI=1S/C14H29O5P/c1-6-17-20(16,18-7-2)19-12-10-13(3)9-8-11-14(4,5)15/h10,12-13,15H,6-9,11H2,1-5H3/b12-10+
InChIKeyXJJZRQCVMVHZMQ-ZRDIBKRKSA-N
XLogP4.28
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl [(E)-7-hydroxy-3,7-dimethyloct-1-enyl] phosphate?
The IUPAC name of diethyl [(E)-7-hydroxy-3,7-dimethyloct-1-enyl] phosphate (CID 19862296) is diethyl [(E)-7-hydroxy-3,7-dimethyloct-1-enyl] phosphate.
What is the SMILES notation for diethyl [(E)-7-hydroxy-3,7-dimethyloct-1-enyl] phosphate?
The canonical SMILES for diethyl [(E)-7-hydroxy-3,7-dimethyloct-1-enyl] phosphate is CCOP(=O)(O/C=C/C(C)CCCC(C)(C)O)OCC.
What is the InChIKey of diethyl [(E)-7-hydroxy-3,7-dimethyloct-1-enyl] phosphate?
The InChIKey is XJJZRQCVMVHZMQ-ZRDIBKRKSA-N. The full InChI is InChI=1S/C14H29O5P/c1-6-17-20(16,18-7-2)19-12-10-13(3)9-8-11-14(4,5)15/h10,12-13,15H,6-9,11H2,1-5H3/b12-10+.
What are the key properties of diethyl [(E)-7-hydroxy-3,7-dimethyloct-1-enyl] phosphate?
diethyl [(E)-7-hydroxy-3,7-dimethyloct-1-enyl] phosphate has a molecular weight of 308.36 g/mol, XLogP of 4.28, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl [(E)-7-hydroxy-3,7-dimethyloct-1-enyl] phosphate is sourced from PubChem (CID 19862296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).