methyl 6-methylheptyl hydrogen phosphate

C9H21O4P — CID 174422400

IUPACmethyl 6-methylheptyl hydrogen phosphate
SMILESCOP(=O)(O)OCCCCCC(C)C
InChIInChI=1S/C9H21O4P/c1-9(2)7-5-4-6-8-13-14(10,11)12-3/h9H,4-8H2,1-3H3,(H,10,11)
InChIKeyZZROXHRXWMLEGB-UHFFFAOYSA-N
MW224.24 g/mol
LogP2.97
Rot. Bonds8

About methyl 6-methylheptyl hydrogen phosphate

methyl 6-methylheptyl hydrogen phosphate (PubChem CID 174422400) has the molecular formula C9H21O4P and a molecular weight of 224.24 g/mol. Its IUPAC name is methyl 6-methylheptyl hydrogen phosphate.

Molecular Properties

Compound Namemethyl 6-methylheptyl hydrogen phosphate
PubChem CID174422400
Molecular FormulaC9H21O4P
Molecular Weight224.24 g/mol
Exact Mass224.12
IUPAC Namemethyl 6-methylheptyl hydrogen phosphate
SMILESCOP(=O)(O)OCCCCCC(C)C
InChIInChI=1S/C9H21O4P/c1-9(2)7-5-4-6-8-13-14(10,11)12-3/h9H,4-8H2,1-3H3,(H,10,11)
InChIKeyZZROXHRXWMLEGB-UHFFFAOYSA-N
XLogP2.97
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.24
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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
ethyl 16-methylheptadecyl hydrogen phosphate
CID 174994214
bis(10-methylundecyl) hydrogen phosphate;ethane-1,1,1,2,2,2-hexol
CID 175031846
6-methylheptoxy 6-methylheptyl hydrogen phosphate
CID 171569206
[hydroxy(8-methylnonoxy)phosphoryl] phosphono hydrogen phosphate
CID 141159700
5,6-dihydroxyhexyl methyl hydrogen phosphate
CID 21059323
methyl octyl hydrogen phosphate
CID 13032455
methyl pentadecyl hydrogen phosphate
CID 175295583
bis(6-methylheptyl) hydrogen phosphate;tetradecan-1-amine
CID 175403528
2,3-dihydroxypropyl 16-methylheptadecyl hydrogen phosphate
CID 87276102

Frequently Asked Questions

What is the IUPAC name of methyl 6-methylheptyl hydrogen phosphate?
The IUPAC name of methyl 6-methylheptyl hydrogen phosphate (CID 174422400) is methyl 6-methylheptyl hydrogen phosphate.
What is the SMILES notation for methyl 6-methylheptyl hydrogen phosphate?
The canonical SMILES for methyl 6-methylheptyl hydrogen phosphate is COP(=O)(O)OCCCCCC(C)C.
What is the InChIKey of methyl 6-methylheptyl hydrogen phosphate?
The InChIKey is ZZROXHRXWMLEGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21O4P/c1-9(2)7-5-4-6-8-13-14(10,11)12-3/h9H,4-8H2,1-3H3,(H,10,11).
What are the key properties of methyl 6-methylheptyl hydrogen phosphate?
methyl 6-methylheptyl hydrogen phosphate has a molecular weight of 224.24 g/mol, XLogP of 2.97, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-methylheptyl hydrogen phosphate is sourced from PubChem (CID 174422400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).