ethyl bis(2-heptylundecyl) phosphate

C38H79O4P — CID 10963237

IUPACethyl bis(2-heptylundecyl) phosphate
SMILESCCCCCCCCCC(CCCCCCC)COP(=O)(OCC)OCC(CCCCCCC)CCCCCCCCC
InChIInChI=1S/C38H79O4P/c1-6-11-15-19-21-25-29-33-37(31-27-23-17-13-8-3)35-41-43(39,40-10-5)42-36-38(32-28-24-18-14-9-4)34-30-26-22-20-16-12-7-2/h37-38H,6-36H2,1-5H3
InChIKeySEHWIMCCLUISFW-UHFFFAOYSA-N
MW631.02 g/mol
LogP14.40
Rot. Bonds36

About ethyl bis(2-heptylundecyl) phosphate

ethyl bis(2-heptylundecyl) phosphate (PubChem CID 10963237) has the molecular formula C38H79O4P and a molecular weight of 631.02 g/mol. Its IUPAC name is ethyl bis(2-heptylundecyl) phosphate.

Molecular Properties

Compound Nameethyl bis(2-heptylundecyl) phosphate
PubChem CID10963237
Molecular FormulaC38H79O4P
Molecular Weight631.02 g/mol
Exact Mass630.57
IUPAC Nameethyl bis(2-heptylundecyl) phosphate
SMILESCCCCCCCCCC(CCCCCCC)COP(=O)(OCC)OCC(CCCCCCC)CCCCCCCCC
InChIInChI=1S/C38H79O4P/c1-6-11-15-19-21-25-29-33-37(31-27-23-17-13-8-3)35-41-43(39,40-10-5)42-36-38(32-28-24-18-14-9-4)34-30-26-22-20-16-12-7-2/h37-38H,6-36H2,1-5H3
InChIKeySEHWIMCCLUISFW-UHFFFAOYSA-N
XLogP14.40
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds36
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.02
LogP ≤ 514.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze ethyl bis(2-heptylundecyl) 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

8-[[chloro(2-heptylundecoxy)phosphoryl]oxymethyl]heptadecane
CID 11072206
bis(2-decylpentadecyl) hydrogen phosphate
CID 57320275
magnesium 2-decyltetradecyl phosphate
CID 172850772
dipotassium;2-hexyldecyl phosphate
CID 56842986
dipotassium;2-butyldecyl phosphate
CID 172796853
bis(2-ethyloctyl) hydrogen phosphate
CID 15134822
bis(2-ethylhexyl) 2-(2-hydroxyethyl)hexyl phosphate
CID 169438347
trisodium;7-(2-hexyldecoxymethyl)pentadecane;phosphate
CID 172746408
azane;didodecyl ethyl phosphate
CID 170436215
2-hexyloctyl octan-2-yl hydrogen phosphate
CID 139608562
1,1-bis(diethoxyphosphoryl)tridecane
CID 172732742
15-(2-tetradecyloctadecoxymethyl)hentriacontane
CID 19909391

Frequently Asked Questions

What is the IUPAC name of ethyl bis(2-heptylundecyl) phosphate?
The IUPAC name of ethyl bis(2-heptylundecyl) phosphate (CID 10963237) is ethyl bis(2-heptylundecyl) phosphate.
What is the SMILES notation for ethyl bis(2-heptylundecyl) phosphate?
The canonical SMILES for ethyl bis(2-heptylundecyl) phosphate is CCCCCCCCCC(CCCCCCC)COP(=O)(OCC)OCC(CCCCCCC)CCCCCCCCC.
What is the InChIKey of ethyl bis(2-heptylundecyl) phosphate?
The InChIKey is SEHWIMCCLUISFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H79O4P/c1-6-11-15-19-21-25-29-33-37(31-27-23-17-13-8-3)35-41-43(39,40-10-5)42-36-38(32-28-24-18-14-9-4)34-30-26-22-20-16-12-7-2/h37-38H,6-36H2,1-5H3.
What are the key properties of ethyl bis(2-heptylundecyl) phosphate?
ethyl bis(2-heptylundecyl) phosphate has a molecular weight of 631.02 g/mol, XLogP of 14.40, 36 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl bis(2-heptylundecyl) phosphate is sourced from PubChem (CID 10963237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).