2-ethylhexyl 8-methylnonyl hydrogen phosphate

C18H39O4P — CID 174470689

IUPAC2-ethylhexyl 8-methylnonyl hydrogen phosphate
SMILESCCCCC(CC)COP(=O)(O)OCCCCCCCC(C)C
InChIInChI=1S/C18H39O4P/c1-5-7-14-18(6-2)16-22-23(19,20)21-15-12-10-8-9-11-13-17(3)4/h17-18H,5-16H2,1-4H3,(H,19,20)
InChIKeyBMSVATKJQPXVNB-UHFFFAOYSA-N
MW350.48 g/mol
LogP6.33
Rot. Bonds16

About 2-ethylhexyl 8-methylnonyl hydrogen phosphate

2-ethylhexyl 8-methylnonyl hydrogen phosphate (PubChem CID 174470689) has the molecular formula C18H39O4P and a molecular weight of 350.48 g/mol. Its IUPAC name is 2-ethylhexyl 8-methylnonyl hydrogen phosphate.

Molecular Properties

Compound Name2-ethylhexyl 8-methylnonyl hydrogen phosphate
PubChem CID174470689
Molecular FormulaC18H39O4P
Molecular Weight350.48 g/mol
Exact Mass350.26
IUPAC Name2-ethylhexyl 8-methylnonyl hydrogen phosphate
SMILESCCCCC(CC)COP(=O)(O)OCCCCCCCC(C)C
InChIInChI=1S/C18H39O4P/c1-5-7-14-18(6-2)16-22-23(19,20)21-15-12-10-8-9-11-13-17(3)4/h17-18H,5-16H2,1-4H3,(H,19,20)
InChIKeyBMSVATKJQPXVNB-UHFFFAOYSA-N
XLogP6.33
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.48
LogP ≤ 56.33
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(2-ethyloctyl) hydrogen phosphate
CID 15134822
bis(20-methylhenicosyl) hydrogen phosphate
CID 141458391
bis(12-methyltridecyl) hydrogen phosphate
CID 141458390
azane;bis(2-ethylhexyl) hydrogen phosphate;carbonic acid
CID 174232121
ethyl 16-methylheptadecyl hydrogen phosphate
CID 174994214
bis(2-decylpentadecyl) hydrogen phosphate
CID 57320275
bis(6-methylheptyl) hydrogen phosphate;tetradecan-1-amine
CID 175403528
aziridine;bis(2-ethylhexyl) hydrogen phosphate
CID 161127551
bis(2-ethylhexyl) hydrogen phosphate;2-chloropropanoic acid
CID 174379477
dihexylphosphorylmethyl 2-ethylhexyl hydrogen phosphate
CID 100928697
bis(10-methylundecyl) hydrogen phosphate;ethane-1,1,1,2,2,2-hexol
CID 175031846
2,3-dihydroxypropyl 16-methylheptadecyl hydrogen phosphate
CID 87276102

Frequently Asked Questions

What is the IUPAC name of 2-ethylhexyl 8-methylnonyl hydrogen phosphate?
The IUPAC name of 2-ethylhexyl 8-methylnonyl hydrogen phosphate (CID 174470689) is 2-ethylhexyl 8-methylnonyl hydrogen phosphate.
What is the SMILES notation for 2-ethylhexyl 8-methylnonyl hydrogen phosphate?
The canonical SMILES for 2-ethylhexyl 8-methylnonyl hydrogen phosphate is CCCCC(CC)COP(=O)(O)OCCCCCCCC(C)C.
What is the InChIKey of 2-ethylhexyl 8-methylnonyl hydrogen phosphate?
The InChIKey is BMSVATKJQPXVNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H39O4P/c1-5-7-14-18(6-2)16-22-23(19,20)21-15-12-10-8-9-11-13-17(3)4/h17-18H,5-16H2,1-4H3,(H,19,20).
What are the key properties of 2-ethylhexyl 8-methylnonyl hydrogen phosphate?
2-ethylhexyl 8-methylnonyl hydrogen phosphate has a molecular weight of 350.48 g/mol, XLogP of 6.33, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexyl 8-methylnonyl hydrogen phosphate is sourced from PubChem (CID 174470689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).