2,6-dimethyloct-7-enyl dihydrogen phosphate

C10H21O4P — CID 87240044

IUPAC2,6-dimethyloct-7-enyl dihydrogen phosphate
SMILESC=CC(C)CCCC(C)COP(=O)(O)O
InChIInChI=1S/C10H21O4P/c1-4-9(2)6-5-7-10(3)8-14-15(11,12)13/h4,9-10H,1,5-8H2,2-3H3,(H2,11,12,13)
InChIKeyMICOWJQDRSWIJM-UHFFFAOYSA-N
MW236.25 g/mol
LogP2.72
Rot. Bonds8

About 2,6-dimethyloct-7-enyl dihydrogen phosphate

2,6-dimethyloct-7-enyl dihydrogen phosphate (PubChem CID 87240044) has the molecular formula C10H21O4P and a molecular weight of 236.25 g/mol. Its IUPAC name is 2,6-dimethyloct-7-enyl dihydrogen phosphate.

Molecular Properties

Compound Name2,6-dimethyloct-7-enyl dihydrogen phosphate
PubChem CID87240044
Molecular FormulaC10H21O4P
Molecular Weight236.25 g/mol
Exact Mass236.12
IUPAC Name2,6-dimethyloct-7-enyl dihydrogen phosphate
SMILESC=CC(C)CCCC(C)COP(=O)(O)O
InChIInChI=1S/C10H21O4P/c1-4-9(2)6-5-7-10(3)8-14-15(11,12)13/h4,9-10H,1,5-8H2,2-3H3,(H2,11,12,13)
InChIKeyMICOWJQDRSWIJM-UHFFFAOYSA-N
XLogP2.72
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.25
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 2,6-dimethyloct-7-enyl dihydrogen phosphate?
The IUPAC name of 2,6-dimethyloct-7-enyl dihydrogen phosphate (CID 87240044) is 2,6-dimethyloct-7-enyl dihydrogen phosphate.
What is the SMILES notation for 2,6-dimethyloct-7-enyl dihydrogen phosphate?
The canonical SMILES for 2,6-dimethyloct-7-enyl dihydrogen phosphate is C=CC(C)CCCC(C)COP(=O)(O)O.
What is the InChIKey of 2,6-dimethyloct-7-enyl dihydrogen phosphate?
The InChIKey is MICOWJQDRSWIJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21O4P/c1-4-9(2)6-5-7-10(3)8-14-15(11,12)13/h4,9-10H,1,5-8H2,2-3H3,(H2,11,12,13).
What are the key properties of 2,6-dimethyloct-7-enyl dihydrogen phosphate?
2,6-dimethyloct-7-enyl dihydrogen phosphate has a molecular weight of 236.25 g/mol, XLogP of 2.72, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyloct-7-enyl dihydrogen phosphate is sourced from PubChem (CID 87240044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).