2-hexyloctyl octan-2-yl hydrogen phosphate

C22H47O4P — CID 139608562

IUPAC2-hexyloctyl octan-2-yl hydrogen phosphate
SMILESCCCCCCC(CCCCCC)COP(=O)(O)OC(C)CCCCCC
InChIInChI=1S/C22H47O4P/c1-5-8-11-14-17-21(4)26-27(23,24)25-20-22(18-15-12-9-6-2)19-16-13-10-7-3/h21-22H,5-20H2,1-4H3,(H,23,24)
InChIKeyTWOCAGHPFOYNFY-UHFFFAOYSA-N
MW406.59 g/mol
LogP8.04
Rot. Bonds20

About 2-hexyloctyl octan-2-yl hydrogen phosphate

2-hexyloctyl octan-2-yl hydrogen phosphate (PubChem CID 139608562) has the molecular formula C22H47O4P and a molecular weight of 406.59 g/mol. Its IUPAC name is 2-hexyloctyl octan-2-yl hydrogen phosphate.

Molecular Properties

Compound Name2-hexyloctyl octan-2-yl hydrogen phosphate
PubChem CID139608562
Molecular FormulaC22H47O4P
Molecular Weight406.59 g/mol
Exact Mass406.32
IUPAC Name2-hexyloctyl octan-2-yl hydrogen phosphate
SMILESCCCCCCC(CCCCCC)COP(=O)(O)OC(C)CCCCCC
InChIInChI=1S/C22H47O4P/c1-5-8-11-14-17-21(4)26-27(23,24)25-20-22(18-15-12-9-6-2)19-16-13-10-7-3/h21-22H,5-20H2,1-4H3,(H,23,24)
InChIKeyTWOCAGHPFOYNFY-UHFFFAOYSA-N
XLogP8.04
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.59
LogP ≤ 58.04
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'}

Analyze 2-hexyloctyl octan-2-yl 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

bis(2-decylpentadecyl) hydrogen phosphate
CID 57320275
bis(2-ethyloctyl) hydrogen phosphate
CID 15134822
decan-2-yl fluoro hydrogen phosphate
CID 175171865
2-[hydroxy(octadecan-2-yloxy)phosphoryl]oxyethyl-trimethylazanium
CID 174758014
bis(2-methylheptadecyl) hydrogen phosphate
CID 102070249
2-ethylhexyl octan-2-yl phosphate
CID 18459399
bis(2-ethylhexyl octan-2-yl phosphate);nickel(2+)
CID 87135845
octan-2-yloxy(propyl)phosphinic acid
CID 87194607
8-[[chloro(2-heptylundecoxy)phosphoryl]oxymethyl]heptadecane
CID 11072206
magnesium 2-decyltetradecyl phosphate
CID 172850772
dipotassium;2-hexyldecyl phosphate
CID 56842986
ethyl bis(2-heptylundecyl) phosphate
CID 10963237

Frequently Asked Questions

What is the IUPAC name of 2-hexyloctyl octan-2-yl hydrogen phosphate?
The IUPAC name of 2-hexyloctyl octan-2-yl hydrogen phosphate (CID 139608562) is 2-hexyloctyl octan-2-yl hydrogen phosphate.
What is the SMILES notation for 2-hexyloctyl octan-2-yl hydrogen phosphate?
The canonical SMILES for 2-hexyloctyl octan-2-yl hydrogen phosphate is CCCCCCC(CCCCCC)COP(=O)(O)OC(C)CCCCCC.
What is the InChIKey of 2-hexyloctyl octan-2-yl hydrogen phosphate?
The InChIKey is TWOCAGHPFOYNFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H47O4P/c1-5-8-11-14-17-21(4)26-27(23,24)25-20-22(18-15-12-9-6-2)19-16-13-10-7-3/h21-22H,5-20H2,1-4H3,(H,23,24).
What are the key properties of 2-hexyloctyl octan-2-yl hydrogen phosphate?
2-hexyloctyl octan-2-yl hydrogen phosphate has a molecular weight of 406.59 g/mol, XLogP of 8.04, 20 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexyloctyl octan-2-yl hydrogen phosphate is sourced from PubChem (CID 139608562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).