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

C14H29O5P — CID 54472647

IUPACdiethyl (7-hydroxy-3,7-dimethyloct-1-enyl) phosphate
SMILESCCOP(=O)(OC=CC(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
InChIKeyXJJZRQCVMVHZMQ-UHFFFAOYSA-N
MW308.36 g/mol
LogP4.28
Rot. Bonds11

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

diethyl (7-hydroxy-3,7-dimethyloct-1-enyl) phosphate (PubChem CID 54472647) has the molecular formula C14H29O5P and a molecular weight of 308.36 g/mol. Its IUPAC name is diethyl (7-hydroxy-3,7-dimethyloct-1-enyl) phosphate.

Molecular Properties

Compound Namediethyl (7-hydroxy-3,7-dimethyloct-1-enyl) phosphate
PubChem CID54472647
Molecular FormulaC14H29O5P
Molecular Weight308.36 g/mol
Exact Mass308.18
IUPAC Namediethyl (7-hydroxy-3,7-dimethyloct-1-enyl) phosphate
SMILESCCOP(=O)(OC=CC(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
InChIKeyXJJZRQCVMVHZMQ-UHFFFAOYSA-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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Related Compounds

(E)-2,6-dimethyl-8-(oxan-2-yl)oct-7-en-2-ol
CID 138978000
tris[(E)-3-ethylpent-1-enyl] phosphate
CID 142696294
diethyl [(E)-3-ethylsulfanylprop-1-enyl] phosphate
CID 6444524
2,6,6-trimethyldecanal
CID 175416251
2-[ethoxy(propan-2-yloxy)phosphoryl]propan-2-ol
CID 12012614
3-chloro-2-diethoxyphosphorylbutan-2-ol
CID 12591813
2-methylpropanamide;triethyl phosphate
CID 155316510
[(1E)-3,7-dimethylocta-1,7-dienyl] propanoate
CID 101283440
1-diethoxyphosphoryl-3,7-dimethylocta-1,6-diene
CID 123175625
diethyl [(3E)-5-methylhexa-1,3-dien-2-yl] phosphate
CID 12063547
aluminum;triethyl phosphate;phosphate
CID 174993171
(3-diethoxyphosphoryloxy-2,2-dimethylpropyl) diethyl phosphate
CID 518173

Frequently Asked Questions

What is the IUPAC name of diethyl (7-hydroxy-3,7-dimethyloct-1-enyl) phosphate?
The IUPAC name of diethyl (7-hydroxy-3,7-dimethyloct-1-enyl) phosphate (CID 54472647) is diethyl (7-hydroxy-3,7-dimethyloct-1-enyl) phosphate.
What is the SMILES notation for diethyl (7-hydroxy-3,7-dimethyloct-1-enyl) phosphate?
The canonical SMILES for diethyl (7-hydroxy-3,7-dimethyloct-1-enyl) phosphate is CCOP(=O)(OC=CC(C)CCCC(C)(C)O)OCC.
What is the InChIKey of diethyl (7-hydroxy-3,7-dimethyloct-1-enyl) phosphate?
The InChIKey is XJJZRQCVMVHZMQ-UHFFFAOYSA-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.
What are the key properties of diethyl (7-hydroxy-3,7-dimethyloct-1-enyl) phosphate?
diethyl (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 (7-hydroxy-3,7-dimethyloct-1-enyl) phosphate is sourced from PubChem (CID 54472647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).