tris(3,7,11-trimethyldodecyl) phosphate

C45H93O4P — CID 54444487

IUPACtris(3,7,11-trimethyldodecyl) phosphate
SMILESCC(C)CCCC(C)CCCC(C)CCOP(=O)(OCCC(C)CCCC(C)CCCC(C)C)OCCC(C)CCCC(C)CCCC(C)C
InChIInChI=1S/C45H93O4P/c1-37(2)19-13-22-40(7)25-16-28-43(10)31-34-47-50(46,48-35-32-44(11)29-17-26-41(8)23-14-20-38(3)4)49-36-33-45(12)30-18-27-42(9)24-15-21-39(5)6/h37-45H,13-36H2,1-12H3
InChIKeyWQNOTPARFFQZGQ-UHFFFAOYSA-N
MW729.21 g/mol
LogP16.12
Rot. Bonds36

About tris(3,7,11-trimethyldodecyl) phosphate

tris(3,7,11-trimethyldodecyl) phosphate (PubChem CID 54444487) has the molecular formula C45H93O4P and a molecular weight of 729.21 g/mol. Its IUPAC name is tris(3,7,11-trimethyldodecyl) phosphate.

Molecular Properties

Compound Nametris(3,7,11-trimethyldodecyl) phosphate
PubChem CID54444487
Molecular FormulaC45H93O4P
Molecular Weight729.21 g/mol
Exact Mass728.68
IUPAC Nametris(3,7,11-trimethyldodecyl) phosphate
SMILESCC(C)CCCC(C)CCCC(C)CCOP(=O)(OCCC(C)CCCC(C)CCCC(C)C)OCCC(C)CCCC(C)CCCC(C)C
InChIInChI=1S/C45H93O4P/c1-37(2)19-13-22-40(7)25-16-28-43(10)31-34-47-50(46,48-35-32-44(11)29-17-26-41(8)23-14-20-38(3)4)49-36-33-45(12)30-18-27-42(9)24-15-21-39(5)6/h37-45H,13-36H2,1-12H3
InChIKeyWQNOTPARFFQZGQ-UHFFFAOYSA-N
XLogP16.12
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds36
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.21
LogP ≤ 516.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[ethyl(fluoro)phosphoryl]oxy-3,7-dimethyloctane
CID 574791
[dichloro-[hydroxy-[(7S)-3,7,11-trimethyldodecoxy]phosphoryl]methyl]phosphonic acid
CID 138393309
2-[hydroxy(3,7,11-trimethyldodecoxy)phosphoryl]oxyethyl-trimethylazanium
CID 14856205
3,7-dimethyloctyl methanesulfonate
CID 77230634
1-methoxy-4,8-dimethylnonane
CID 90974533
1-[3-[3-(3,7-dimethyloctoxy)propoxy]propoxy]-3,7-dimethyloctane
CID 58682905
1-methoxy-3,10-dimethylundecane
CID 154134706
tris(5-methylheptyl) phosphate
CID 87189340
(4-methoxy-3-methylbutyl) dimethyl phosphate
CID 134463907
azane;bis(4-methylpentyl) octadecyl phosphate
CID 175249192
2,5,9,13-tetramethyltetradecane
CID 58292409
3,7,11,15-tetramethylhexadecyl hydrogen sulfate
CID 20659550

Frequently Asked Questions

What is the IUPAC name of tris(3,7,11-trimethyldodecyl) phosphate?
The IUPAC name of tris(3,7,11-trimethyldodecyl) phosphate (CID 54444487) is tris(3,7,11-trimethyldodecyl) phosphate.
What is the SMILES notation for tris(3,7,11-trimethyldodecyl) phosphate?
The canonical SMILES for tris(3,7,11-trimethyldodecyl) phosphate is CC(C)CCCC(C)CCCC(C)CCOP(=O)(OCCC(C)CCCC(C)CCCC(C)C)OCCC(C)CCCC(C)CCCC(C)C.
What is the InChIKey of tris(3,7,11-trimethyldodecyl) phosphate?
The InChIKey is WQNOTPARFFQZGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H93O4P/c1-37(2)19-13-22-40(7)25-16-28-43(10)31-34-47-50(46,48-35-32-44(11)29-17-26-41(8)23-14-20-38(3)4)49-36-33-45(12)30-18-27-42(9)24-15-21-39(5)6/h37-45H,13-36H2,1-12H3.
What are the key properties of tris(3,7,11-trimethyldodecyl) phosphate?
tris(3,7,11-trimethyldodecyl) phosphate has a molecular weight of 729.21 g/mol, XLogP of 16.12, 36 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tris(3,7,11-trimethyldodecyl) phosphate is sourced from PubChem (CID 54444487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).