tris(1,12-diethoxydodecan-5-yl) phosphate

C48H99O10P — CID 20550498

IUPACtris(1,12-diethoxydodecan-5-yl) phosphate
SMILESCCOCCCCCCCC(CCCCOCC)OP(=O)(OC(CCCCCCCOCC)CCCCOCC)OC(CCCCCCCOCC)CCCCOCC
InChIInChI=1S/C48H99O10P/c1-7-50-40-28-19-13-16-22-34-46(37-25-31-43-53-10-4)56-59(49,57-47(38-26-32-44-54-11-5)35-23-17-14-20-29-41-51-8-2)58-48(39-27-33-45-55-12-6)36-24-18-15-21-30-42-52-9-3/h46-48H,7-45H2,1-6H3
InChIKeySITIFSBCWHCKPO-UHFFFAOYSA-N
MW867.28 g/mol
LogP14.00
Rot. Bonds51

About tris(1,12-diethoxydodecan-5-yl) phosphate

tris(1,12-diethoxydodecan-5-yl) phosphate (PubChem CID 20550498) has the molecular formula C48H99O10P and a molecular weight of 867.28 g/mol. Its IUPAC name is tris(1,12-diethoxydodecan-5-yl) phosphate.

Molecular Properties

Compound Nametris(1,12-diethoxydodecan-5-yl) phosphate
PubChem CID20550498
Molecular FormulaC48H99O10P
Molecular Weight867.28 g/mol
Exact Mass866.70
IUPAC Nametris(1,12-diethoxydodecan-5-yl) phosphate
SMILESCCOCCCCCCCC(CCCCOCC)OP(=O)(OC(CCCCCCCOCC)CCCCOCC)OC(CCCCCCCOCC)CCCCOCC
InChIInChI=1S/C48H99O10P/c1-7-50-40-28-19-13-16-22-34-46(37-25-31-43-53-10-4)56-59(49,57-47(38-26-32-44-54-11-5)35-23-17-14-20-29-41-51-8-2)58-48(39-27-33-45-55-12-6)36-24-18-15-21-30-42-52-9-3/h46-48H,7-45H2,1-6H3
InChIKeySITIFSBCWHCKPO-UHFFFAOYSA-N
XLogP14.00
TPSA100.14 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds51
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500867.28
LogP ≤ 514.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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

triheptatriacontan-19-yl phosphate
CID 87670645
1,6-diethoxydecane
CID 150917298
1-ethoxy-17-methyloctadecane
CID 91042875
trioctan-3-yl phosphate
CID 22497520
14-ethoxytetradecane-1,3-diol
CID 57222760
1,4-diethoxydecane
CID 140997951
2-(11-ethoxy-6-hydroxyundecoxy)acetaldehyde
CID 175620822
icosyl nonadecan-10-yl hydrogen phosphate
CID 54370595
9-ethoxynonylphosphonic acid
CID 102391475
1-ethoxynonan-4-amine
CID 105129941
5-butoxy-1-ethoxyheptane
CID 57247506
5-chloro-1-ethoxyhexane
CID 64515389

Frequently Asked Questions

What is the IUPAC name of tris(1,12-diethoxydodecan-5-yl) phosphate?
The IUPAC name of tris(1,12-diethoxydodecan-5-yl) phosphate (CID 20550498) is tris(1,12-diethoxydodecan-5-yl) phosphate.
What is the SMILES notation for tris(1,12-diethoxydodecan-5-yl) phosphate?
The canonical SMILES for tris(1,12-diethoxydodecan-5-yl) phosphate is CCOCCCCCCCC(CCCCOCC)OP(=O)(OC(CCCCCCCOCC)CCCCOCC)OC(CCCCCCCOCC)CCCCOCC.
What is the InChIKey of tris(1,12-diethoxydodecan-5-yl) phosphate?
The InChIKey is SITIFSBCWHCKPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H99O10P/c1-7-50-40-28-19-13-16-22-34-46(37-25-31-43-53-10-4)56-59(49,57-47(38-26-32-44-54-11-5)35-23-17-14-20-29-41-51-8-2)58-48(39-27-33-45-55-12-6)36-24-18-15-21-30-42-52-9-3/h46-48H,7-45H2,1-6H3.
What are the key properties of tris(1,12-diethoxydodecan-5-yl) phosphate?
tris(1,12-diethoxydodecan-5-yl) phosphate has a molecular weight of 867.28 g/mol, XLogP of 14.00, 51 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tris(1,12-diethoxydodecan-5-yl) phosphate is sourced from PubChem (CID 20550498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).