6-methylheptoxy 6-methylheptyl hydrogen phosphate

C16H35O5P — CID 171569206

IUPAC6-methylheptoxy 6-methylheptyl hydrogen phosphate
SMILESCC(C)CCCCCOOP(=O)(O)OCCCCCC(C)C
InChIInChI=1S/C16H35O5P/c1-15(2)11-7-5-9-13-19-21-22(17,18)20-14-10-6-8-12-16(3)4/h15-16H,5-14H2,1-4H3,(H,17,18)
InChIKeyHOOPCGGKITVMJL-UHFFFAOYSA-N
MW338.43 g/mol
LogP5.48
Rot. Bonds15

About 6-methylheptoxy 6-methylheptyl hydrogen phosphate

6-methylheptoxy 6-methylheptyl hydrogen phosphate (PubChem CID 171569206) has the molecular formula C16H35O5P and a molecular weight of 338.43 g/mol. Its IUPAC name is 6-methylheptoxy 6-methylheptyl hydrogen phosphate.

Molecular Properties

Compound Name6-methylheptoxy 6-methylheptyl hydrogen phosphate
PubChem CID171569206
Molecular FormulaC16H35O5P
Molecular Weight338.43 g/mol
Exact Mass338.22
IUPAC Name6-methylheptoxy 6-methylheptyl hydrogen phosphate
SMILESCC(C)CCCCCOOP(=O)(O)OCCCCCC(C)C
InChIInChI=1S/C16H35O5P/c1-15(2)11-7-5-9-13-19-21-22(17,18)20-14-10-6-8-12-16(3)4/h15-16H,5-14H2,1-4H3,(H,17,18)
InChIKeyHOOPCGGKITVMJL-UHFFFAOYSA-N
XLogP5.48
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.43
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

bis(20-methylhenicosyl) hydrogen phosphate
CID 141458391
bis(12-methyltridecyl) hydrogen phosphate
CID 141458390
[hydroxy(6-methylheptoxy)phosphoryl] 6-methylheptyl hydrogen phosphate
CID 534663
methyl 6-methylheptyl hydrogen phosphate
CID 174422400
bis(10-methylundecyl) hydrogen phosphate;ethane-1,1,1,2,2,2-hexol
CID 175031846
ethyl 16-methylheptadecyl hydrogen phosphate
CID 174994214
[hydroxy(8-methylnonoxy)phosphoryl] phosphono hydrogen phosphate
CID 141159700
1-aminooctadecyl 6-methylheptyl hydrogen phosphate
CID 175594920
bis(6-methylheptyl) hydrogen phosphate;tetradecan-1-amine
CID 175403528
2,3-dihydroxypropyl 16-methylheptadecyl hydrogen phosphate
CID 87276102
8-methylnonyl diphosphono phosphate
CID 174558463
2-[ethyl(methyl)amino]ethyl 15-methylhexadecyl hydrogen phosphate
CID 121391964

Frequently Asked Questions

What is the IUPAC name of 6-methylheptoxy 6-methylheptyl hydrogen phosphate?
The IUPAC name of 6-methylheptoxy 6-methylheptyl hydrogen phosphate (CID 171569206) is 6-methylheptoxy 6-methylheptyl hydrogen phosphate.
What is the SMILES notation for 6-methylheptoxy 6-methylheptyl hydrogen phosphate?
The canonical SMILES for 6-methylheptoxy 6-methylheptyl hydrogen phosphate is CC(C)CCCCCOOP(=O)(O)OCCCCCC(C)C.
What is the InChIKey of 6-methylheptoxy 6-methylheptyl hydrogen phosphate?
The InChIKey is HOOPCGGKITVMJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H35O5P/c1-15(2)11-7-5-9-13-19-21-22(17,18)20-14-10-6-8-12-16(3)4/h15-16H,5-14H2,1-4H3,(H,17,18).
What are the key properties of 6-methylheptoxy 6-methylheptyl hydrogen phosphate?
6-methylheptoxy 6-methylheptyl hydrogen phosphate has a molecular weight of 338.43 g/mol, XLogP of 5.48, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methylheptoxy 6-methylheptyl hydrogen phosphate is sourced from PubChem (CID 171569206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).