tris(2,3-dimethylheptan-2-yl) phosphate

C27H57O4P — CID 87189657

IUPACtris(2,3-dimethylheptan-2-yl) phosphate
SMILESCCCCC(C)C(C)(C)OP(=O)(OC(C)(C)C(C)CCCC)OC(C)(C)C(C)CCCC
InChIInChI=1S/C27H57O4P/c1-13-16-19-22(4)25(7,8)29-32(28,30-26(9,10)23(5)20-17-14-2)31-27(11,12)24(6)21-18-15-3/h22-24H,13-21H2,1-12H3
InChIKeyKNXDHIQKQDINBZ-UHFFFAOYSA-N
MW476.72 g/mol
LogP9.96
Rot. Bonds18

About tris(2,3-dimethylheptan-2-yl) phosphate

tris(2,3-dimethylheptan-2-yl) phosphate (PubChem CID 87189657) has the molecular formula C27H57O4P and a molecular weight of 476.72 g/mol. Its IUPAC name is tris(2,3-dimethylheptan-2-yl) phosphate.

Molecular Properties

Compound Nametris(2,3-dimethylheptan-2-yl) phosphate
PubChem CID87189657
Molecular FormulaC27H57O4P
Molecular Weight476.72 g/mol
Exact Mass476.40
IUPAC Nametris(2,3-dimethylheptan-2-yl) phosphate
SMILESCCCCC(C)C(C)(C)OP(=O)(OC(C)(C)C(C)CCCC)OC(C)(C)C(C)CCCC
InChIInChI=1S/C27H57O4P/c1-13-16-19-22(4)25(7,8)29-32(28,30-26(9,10)23(5)20-17-14-2)31-27(11,12)24(6)21-18-15-3/h22-24H,13-21H2,1-12H3
InChIKeyKNXDHIQKQDINBZ-UHFFFAOYSA-N
XLogP9.96
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.72
LogP ≤ 59.96
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

2,3-dimethyldecan-2-yl dihydrogen phosphate
CID 19995674
dibutyl 2,3-dimethylpentan-2-yl phosphate
CID 142757685
bis(2,3-dimethylhexan-2-yl) hydrogen phosphate
CID 175385413
5,6-dimethyldecan-5-yl dihydrogen phosphate
CID 87908950
2-(2,3-dimethyldecan-2-yloxy)-2,3-dimethyldecane
CID 18444100
2-methoxy-2,3-dimethylundecane
CID 150941081
N-tert-butyl-2,3-dimethylheptan-2-amine
CID 134186081
methyl 2,2,3-trimethylheptanoate
CID 87200659
2-(2,3-dimethyloctan-2-yloxy)ethanol
CID 142712474
potassium 2,2,3-trimethylheptanoate
CID 175224943
3-hydroxy-3,4-dimethyloctan-2-one
CID 87291825
3-ethyl-2,3,4-trimethyloctane
CID 57491124

Frequently Asked Questions

What is the IUPAC name of tris(2,3-dimethylheptan-2-yl) phosphate?
The IUPAC name of tris(2,3-dimethylheptan-2-yl) phosphate (CID 87189657) is tris(2,3-dimethylheptan-2-yl) phosphate.
What is the SMILES notation for tris(2,3-dimethylheptan-2-yl) phosphate?
The canonical SMILES for tris(2,3-dimethylheptan-2-yl) phosphate is CCCCC(C)C(C)(C)OP(=O)(OC(C)(C)C(C)CCCC)OC(C)(C)C(C)CCCC.
What is the InChIKey of tris(2,3-dimethylheptan-2-yl) phosphate?
The InChIKey is KNXDHIQKQDINBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H57O4P/c1-13-16-19-22(4)25(7,8)29-32(28,30-26(9,10)23(5)20-17-14-2)31-27(11,12)24(6)21-18-15-3/h22-24H,13-21H2,1-12H3.
What are the key properties of tris(2,3-dimethylheptan-2-yl) phosphate?
tris(2,3-dimethylheptan-2-yl) phosphate has a molecular weight of 476.72 g/mol, XLogP of 9.96, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tris(2,3-dimethylheptan-2-yl) phosphate is sourced from PubChem (CID 87189657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).