tris(5-methylheptyl) phosphate

C24H51O4P — CID 87189340

IUPACtris(5-methylheptyl) phosphate
SMILESCCC(C)CCCCOP(=O)(OCCCCC(C)CC)OCCCCC(C)CC
InChIInChI=1S/C24H51O4P/c1-7-22(4)16-10-13-19-26-29(25,27-20-14-11-17-23(5)8-2)28-21-15-12-18-24(6)9-3/h22-24H,7-21H2,1-6H3
InChIKeyCHMZJGMKTAMGSK-UHFFFAOYSA-N
MW434.64 g/mol
LogP8.79
Rot. Bonds21

About tris(5-methylheptyl) phosphate

tris(5-methylheptyl) phosphate (PubChem CID 87189340) has the molecular formula C24H51O4P and a molecular weight of 434.64 g/mol. Its IUPAC name is tris(5-methylheptyl) phosphate.

Molecular Properties

Compound Nametris(5-methylheptyl) phosphate
PubChem CID87189340
Molecular FormulaC24H51O4P
Molecular Weight434.64 g/mol
Exact Mass434.35
IUPAC Nametris(5-methylheptyl) phosphate
SMILESCCC(C)CCCCOP(=O)(OCCCCC(C)CC)OCCCCC(C)CC
InChIInChI=1S/C24H51O4P/c1-7-22(4)16-10-13-19-26-29(25,27-20-14-11-17-23(5)8-2)28-21-15-12-18-24(6)9-3/h22-24H,7-21H2,1-6H3
InChIKeyCHMZJGMKTAMGSK-UHFFFAOYSA-N
XLogP8.79
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.64
LogP ≤ 58.79
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'}

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Related Compounds

bis(2-methylpropyl) pentyl phosphate
CID 54560421
tris(3,7,11-trimethyldodecyl) phosphate
CID 54444487
azane;bis(4-methylpentyl) octadecyl phosphate
CID 175249192
dodecyl dioctyl phosphate
CID 57134013
5-diethoxyphosphoryloxypentyl diethyl phosphate
CID 23412798
diheptyl hexyl phosphate
CID 175578950
1-dimethylphosphoryloxy-3-methylpentane
CID 154090861
7-methyldecyl dihydrogen phosphate
CID 19881894
1-methoxy-2,22-dimethyltetracosane
CID 86173032
potassium tris-decyl phosphate
CID 21118666
alumane;trioctyl phosphate
CID 175071420
methane;trioctyl phosphate
CID 174464331

Frequently Asked Questions

What is the IUPAC name of tris(5-methylheptyl) phosphate?
The IUPAC name of tris(5-methylheptyl) phosphate (CID 87189340) is tris(5-methylheptyl) phosphate.
What is the SMILES notation for tris(5-methylheptyl) phosphate?
The canonical SMILES for tris(5-methylheptyl) phosphate is CCC(C)CCCCOP(=O)(OCCCCC(C)CC)OCCCCC(C)CC.
What is the InChIKey of tris(5-methylheptyl) phosphate?
The InChIKey is CHMZJGMKTAMGSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H51O4P/c1-7-22(4)16-10-13-19-26-29(25,27-20-14-11-17-23(5)8-2)28-21-15-12-18-24(6)9-3/h22-24H,7-21H2,1-6H3.
What are the key properties of tris(5-methylheptyl) phosphate?
tris(5-methylheptyl) phosphate has a molecular weight of 434.64 g/mol, XLogP of 8.79, 21 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tris(5-methylheptyl) phosphate is sourced from PubChem (CID 87189340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).