bis(2,3-dimethylhexan-2-yl) hydrogen phosphate

C16H35O4P — CID 175385413

IUPACbis(2,3-dimethylhexan-2-yl) hydrogen phosphate
SMILESCCCC(C)C(C)(C)OP(=O)(O)OC(C)(C)C(C)CCC
InChIInChI=1S/C16H35O4P/c1-9-11-13(3)15(5,6)19-21(17,18)20-16(7,8)14(4)12-10-2/h13-14H,9-12H2,1-8H3,(H,17,18)
InChIKeyVLEYFQRWDFXHHW-UHFFFAOYSA-N
MW322.43 g/mol
LogP5.55
Rot. Bonds10

About bis(2,3-dimethylhexan-2-yl) hydrogen phosphate

bis(2,3-dimethylhexan-2-yl) hydrogen phosphate (PubChem CID 175385413) has the molecular formula C16H35O4P and a molecular weight of 322.43 g/mol. Its IUPAC name is bis(2,3-dimethylhexan-2-yl) hydrogen phosphate.

Molecular Properties

Compound Namebis(2,3-dimethylhexan-2-yl) hydrogen phosphate
PubChem CID175385413
Molecular FormulaC16H35O4P
Molecular Weight322.43 g/mol
Exact Mass322.23
IUPAC Namebis(2,3-dimethylhexan-2-yl) hydrogen phosphate
SMILESCCCC(C)C(C)(C)OP(=O)(O)OC(C)(C)C(C)CCC
InChIInChI=1S/C16H35O4P/c1-9-11-13(3)15(5,6)19-21(17,18)20-16(7,8)14(4)12-10-2/h13-14H,9-12H2,1-8H3,(H,17,18)
InChIKeyVLEYFQRWDFXHHW-UHFFFAOYSA-N
XLogP5.55
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.43
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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
tris(2,3-dimethylheptan-2-yl) phosphate
CID 87189657
2,3-dimethyl-2-phosphorosooxyhexane
CID 146190332
[(5S)-4,4-difluoro-2,5-dimethyloctan-2-yl]phosphonic acid
CID 22884831
tert-butyl(pentan-2-yloxy)phosphinic acid
CID 71328132
diheptan-4-yl hydrogen phosphate
CID 22497552
5,6-dimethyldecan-5-yl dihydrogen phosphate
CID 87908950
2,3-dimethyl-2-propan-2-ylhexanamide
CID 56985288
methyl pentan-2-yl hydrogen phosphate
CID 138486874
silyl 2,2,3-trimethylhexanoate
CID 123494675
bis(2-methylnonan-2-yl) hydrogen phosphate
CID 22497522
CID 131873404
CID 131873404

Frequently Asked Questions

What is the IUPAC name of bis(2,3-dimethylhexan-2-yl) hydrogen phosphate?
The IUPAC name of bis(2,3-dimethylhexan-2-yl) hydrogen phosphate (CID 175385413) is bis(2,3-dimethylhexan-2-yl) hydrogen phosphate.
What is the SMILES notation for bis(2,3-dimethylhexan-2-yl) hydrogen phosphate?
The canonical SMILES for bis(2,3-dimethylhexan-2-yl) hydrogen phosphate is CCCC(C)C(C)(C)OP(=O)(O)OC(C)(C)C(C)CCC.
What is the InChIKey of bis(2,3-dimethylhexan-2-yl) hydrogen phosphate?
The InChIKey is VLEYFQRWDFXHHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H35O4P/c1-9-11-13(3)15(5,6)19-21(17,18)20-16(7,8)14(4)12-10-2/h13-14H,9-12H2,1-8H3,(H,17,18).
What are the key properties of bis(2,3-dimethylhexan-2-yl) hydrogen phosphate?
bis(2,3-dimethylhexan-2-yl) hydrogen phosphate has a molecular weight of 322.43 g/mol, XLogP of 5.55, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,3-dimethylhexan-2-yl) hydrogen phosphate is sourced from PubChem (CID 175385413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).