(2-ethoxy-2-phenoxyethyl) octyl hydrogen phosphate

C18H31O6P — CID 54296903

IUPAC(2-ethoxy-2-phenoxyethyl) octyl hydrogen phosphate
SMILESCCCCCCCCOP(=O)(O)OCC(OCC)Oc1ccccc1
InChIInChI=1S/C18H31O6P/c1-3-5-6-7-8-12-15-22-25(19,20)23-16-18(21-4-2)24-17-13-10-9-11-14-17/h9-11,13-14,18H,3-8,12,15-16H2,1-2H3,(H,19,20)
InChIKeySBKLTOQOYYMNDS-UHFFFAOYSA-N
MW374.41 g/mol
LogP4.92
Rot. Bonds15

About (2-ethoxy-2-phenoxyethyl) octyl hydrogen phosphate

(2-ethoxy-2-phenoxyethyl) octyl hydrogen phosphate (PubChem CID 54296903) has the molecular formula C18H31O6P and a molecular weight of 374.41 g/mol. Its IUPAC name is (2-ethoxy-2-phenoxyethyl) octyl hydrogen phosphate.

Molecular Properties

Compound Name(2-ethoxy-2-phenoxyethyl) octyl hydrogen phosphate
PubChem CID54296903
Molecular FormulaC18H31O6P
Molecular Weight374.41 g/mol
Exact Mass374.19
IUPAC Name(2-ethoxy-2-phenoxyethyl) octyl hydrogen phosphate
SMILESCCCCCCCCOP(=O)(O)OCC(OCC)Oc1ccccc1
InChIInChI=1S/C18H31O6P/c1-3-5-6-7-8-12-15-22-25(19,20)23-16-18(21-4-2)24-17-13-10-9-11-14-17/h9-11,13-14,18H,3-8,12,15-16H2,1-2H3,(H,19,20)
InChIKeySBKLTOQOYYMNDS-UHFFFAOYSA-N
XLogP4.92
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.41
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze (2-ethoxy-2-phenoxyethyl) octyl hydrogen phosphate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

hexyl phenyl hydrogen phosphate
CID 66863526
alumane;phenyl tetradecyl hydrogen phosphate
CID 173415537
bis(2-phenoxypropyl) hydrogen phosphate
CID 21023163
azane;benzyl hexadecyl hydrogen phosphate
CID 174524131
hexadecyl hexyl hydrogen phosphate
CID 15132676
decyl dodecyl hydrogen phosphate
CID 20810618
hexyl nonyl hydrogen phosphate
CID 23169649
[2-(5,5-diethoxypentoxy)-3-hexadecoxypropyl] propyl hydrogen phosphate
CID 58404338
4-[hexadecoxy(hydroxy)phosphoryl]oxybutyl benzoate
CID 101266594
1,1-diphenylethyl hexyl hydrogen phosphate
CID 67462386
N-benzylhydroxylamine;dioctyl hydrogen phosphate
CID 159438550
decyl propyl hydrogen phosphate
CID 87587050

Frequently Asked Questions

What is the IUPAC name of (2-ethoxy-2-phenoxyethyl) octyl hydrogen phosphate?
The IUPAC name of (2-ethoxy-2-phenoxyethyl) octyl hydrogen phosphate (CID 54296903) is (2-ethoxy-2-phenoxyethyl) octyl hydrogen phosphate.
What is the SMILES notation for (2-ethoxy-2-phenoxyethyl) octyl hydrogen phosphate?
The canonical SMILES for (2-ethoxy-2-phenoxyethyl) octyl hydrogen phosphate is CCCCCCCCOP(=O)(O)OCC(OCC)Oc1ccccc1.
What is the InChIKey of (2-ethoxy-2-phenoxyethyl) octyl hydrogen phosphate?
The InChIKey is SBKLTOQOYYMNDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31O6P/c1-3-5-6-7-8-12-15-22-25(19,20)23-16-18(21-4-2)24-17-13-10-9-11-14-17/h9-11,13-14,18H,3-8,12,15-16H2,1-2H3,(H,19,20).
What are the key properties of (2-ethoxy-2-phenoxyethyl) octyl hydrogen phosphate?
(2-ethoxy-2-phenoxyethyl) octyl hydrogen phosphate has a molecular weight of 374.41 g/mol, XLogP of 4.92, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethoxy-2-phenoxyethyl) octyl hydrogen phosphate is sourced from PubChem (CID 54296903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).