2-heptadecoxyethyl methyl hydrogen phosphate

C20H43O5P — CID 175908043

IUPAC2-heptadecoxyethyl methyl hydrogen phosphate
SMILESCCCCCCCCCCCCCCCCCOCCOP(=O)(O)OC
InChIInChI=1S/C20H43O5P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-19-20-25-26(21,22)23-2/h3-20H2,1-2H3,(H,21,22)
InChIKeyVZSUDBKLLXWEGE-UHFFFAOYSA-N
MW394.53 g/mol
LogP6.64
Rot. Bonds21

About 2-heptadecoxyethyl methyl hydrogen phosphate

2-heptadecoxyethyl methyl hydrogen phosphate (PubChem CID 175908043) has the molecular formula C20H43O5P and a molecular weight of 394.53 g/mol. Its IUPAC name is 2-heptadecoxyethyl methyl hydrogen phosphate.

Molecular Properties

Compound Name2-heptadecoxyethyl methyl hydrogen phosphate
PubChem CID175908043
Molecular FormulaC20H43O5P
Molecular Weight394.53 g/mol
Exact Mass394.28
IUPAC Name2-heptadecoxyethyl methyl hydrogen phosphate
SMILESCCCCCCCCCCCCCCCCCOCCOP(=O)(O)OC
InChIInChI=1S/C20H43O5P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-19-20-25-26(21,22)23-2/h3-20H2,1-2H3,(H,21,22)
InChIKeyVZSUDBKLLXWEGE-UHFFFAOYSA-N
XLogP6.64
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.53
LogP ≤ 56.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-decoxyethyl) hydrogen phosphate
CID 13261719
bis(2-octadecoxyethyl) hydrogen phosphate
CID 57299614
methyl octyl hydrogen phosphate
CID 13032455
methyl pentadecyl hydrogen phosphate
CID 175295583
azane;methyl octyl hydrogen phosphate
CID 175087561
methyl 2-propoxyethyl hydrogen phosphate
CID 87066021
2-(2-octadecoxyethoxy)ethyl dihydrogen phosphate
CID 72941562
dipotassium;2-[2-[2-[2-(2-decoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl dihydrogen phosphate
CID 21118630
2-(2-methoxyethoxy)ethyl methyl hydrogen phosphate
CID 58743767
2-[2-decoxyethoxy(hydroxy)phosphoryl]oxyethyl-trimethylazanium
CID 134978238
CID 58922567
CID 58922567
2-[2-(2-tetradecoxyethoxy)ethoxy]ethyl hydrogen phosphate
CID 21121356

Frequently Asked Questions

What is the IUPAC name of 2-heptadecoxyethyl methyl hydrogen phosphate?
The IUPAC name of 2-heptadecoxyethyl methyl hydrogen phosphate (CID 175908043) is 2-heptadecoxyethyl methyl hydrogen phosphate.
What is the SMILES notation for 2-heptadecoxyethyl methyl hydrogen phosphate?
The canonical SMILES for 2-heptadecoxyethyl methyl hydrogen phosphate is CCCCCCCCCCCCCCCCCOCCOP(=O)(O)OC.
What is the InChIKey of 2-heptadecoxyethyl methyl hydrogen phosphate?
The InChIKey is VZSUDBKLLXWEGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H43O5P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-19-20-25-26(21,22)23-2/h3-20H2,1-2H3,(H,21,22).
What are the key properties of 2-heptadecoxyethyl methyl hydrogen phosphate?
2-heptadecoxyethyl methyl hydrogen phosphate has a molecular weight of 394.53 g/mol, XLogP of 6.64, 21 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-heptadecoxyethyl methyl hydrogen phosphate is sourced from PubChem (CID 175908043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).