tris(13-methyltetradecan-2-yloxy) phosphate

C45H93O7P — CID 142449051

IUPACtris(13-methyltetradecan-2-yloxy) phosphate
SMILESCC(C)CCCCCCCCCCC(C)OOP(=O)(OOC(C)CCCCCCCCCCC(C)C)OOC(C)CCCCCCCCCCC(C)C
InChIInChI=1S/C45H93O7P/c1-40(2)34-28-22-16-10-13-19-25-31-37-43(7)47-50-53(46,51-48-44(8)38-32-26-20-14-11-17-23-29-35-41(3)4)52-49-45(9)39-33-27-21-15-12-18-24-30-36-42(5)6/h40-45H,10-39H2,1-9H3
InChIKeyHNTOUKQTZQSYKT-UHFFFAOYSA-N
MW777.21 g/mol
LogP16.78
Rot. Bonds42

About tris(13-methyltetradecan-2-yloxy) phosphate

tris(13-methyltetradecan-2-yloxy) phosphate (PubChem CID 142449051) has the molecular formula C45H93O7P and a molecular weight of 777.21 g/mol. Its IUPAC name is tris(13-methyltetradecan-2-yloxy) phosphate.

Molecular Properties

Compound Nametris(13-methyltetradecan-2-yloxy) phosphate
PubChem CID142449051
Molecular FormulaC45H93O7P
Molecular Weight777.21 g/mol
Exact Mass776.67
IUPAC Nametris(13-methyltetradecan-2-yloxy) phosphate
SMILESCC(C)CCCCCCCCCCC(C)OOP(=O)(OOC(C)CCCCCCCCCCC(C)C)OOC(C)CCCCCCCCCCC(C)C
InChIInChI=1S/C45H93O7P/c1-40(2)34-28-22-16-10-13-19-25-31-37-43(7)47-50-53(46,51-48-44(8)38-32-26-20-14-11-17-23-29-35-41(3)4)52-49-45(9)39-33-27-21-15-12-18-24-30-36-42(5)6/h40-45H,10-39H2,1-9H3
InChIKeyHNTOUKQTZQSYKT-UHFFFAOYSA-N
XLogP16.78
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds42
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500777.21
LogP ≤ 516.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

2-methyl-8-(8-methylnonan-2-yloxy)nonane
CID 175712820
2,22-dimethyltricosane
CID 58100191
2,9-dimethyldecane;2,11-dimethyldodecane;2,8-dimethylnonane;2,7-dimethyloctane;2,10-dimethylundecane
CID 161261647
bis(20-methylhenicosyl) hydrogen phosphate
CID 141458391
bis(12-methyltridecyl) hydrogen phosphate
CID 141458390
8-methylnonyl diphosphono phosphate
CID 174558463
6-methylheptoxy 6-methylheptyl hydrogen phosphate
CID 171569206
[hydroxy(6-methylheptoxy)phosphoryl] 6-methylheptyl hydrogen phosphate
CID 534663
bis(6-methylheptoxy)phosphoryl 6-methylheptyl phosphono phosphate
CID 141288262
azane;bis(4-methylpentyl) octadecyl phosphate
CID 175249192
methyl 6-methylheptyl hydrogen phosphate
CID 174422400
tris(3,7,11-trimethyldodecyl) phosphate
CID 54444487

Frequently Asked Questions

What is the IUPAC name of tris(13-methyltetradecan-2-yloxy) phosphate?
The IUPAC name of tris(13-methyltetradecan-2-yloxy) phosphate (CID 142449051) is tris(13-methyltetradecan-2-yloxy) phosphate.
What is the SMILES notation for tris(13-methyltetradecan-2-yloxy) phosphate?
The canonical SMILES for tris(13-methyltetradecan-2-yloxy) phosphate is CC(C)CCCCCCCCCCC(C)OOP(=O)(OOC(C)CCCCCCCCCCC(C)C)OOC(C)CCCCCCCCCCC(C)C.
What is the InChIKey of tris(13-methyltetradecan-2-yloxy) phosphate?
The InChIKey is HNTOUKQTZQSYKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H93O7P/c1-40(2)34-28-22-16-10-13-19-25-31-37-43(7)47-50-53(46,51-48-44(8)38-32-26-20-14-11-17-23-29-35-41(3)4)52-49-45(9)39-33-27-21-15-12-18-24-30-36-42(5)6/h40-45H,10-39H2,1-9H3.
What are the key properties of tris(13-methyltetradecan-2-yloxy) phosphate?
tris(13-methyltetradecan-2-yloxy) phosphate has a molecular weight of 777.21 g/mol, XLogP of 16.78, 42 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tris(13-methyltetradecan-2-yloxy) phosphate is sourced from PubChem (CID 142449051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).