bis(1,2-diethylcyclohexyl) hydrogen phosphate

C20H39O4P — CID 67296328

IUPACbis(1,2-diethylcyclohexyl) hydrogen phosphate
SMILESCCC1CCCCC1(CC)OP(=O)(O)OC1(CC)CCCCC1CC
InChIInChI=1S/C20H39O4P/c1-5-17-13-9-11-15-19(17,7-3)23-25(21,22)24-20(8-4)16-12-10-14-18(20)6-2/h17-18H,5-16H2,1-4H3,(H,21,22)
InChIKeyAPIVPNOMTQMMRW-UHFFFAOYSA-N
MW374.50 g/mol
LogP6.62
Rot. Bonds8

About bis(1,2-diethylcyclohexyl) hydrogen phosphate

bis(1,2-diethylcyclohexyl) hydrogen phosphate (PubChem CID 67296328) has the molecular formula C20H39O4P and a molecular weight of 374.50 g/mol. Its IUPAC name is bis(1,2-diethylcyclohexyl) hydrogen phosphate.

Molecular Properties

Compound Namebis(1,2-diethylcyclohexyl) hydrogen phosphate
PubChem CID67296328
Molecular FormulaC20H39O4P
Molecular Weight374.50 g/mol
Exact Mass374.26
IUPAC Namebis(1,2-diethylcyclohexyl) hydrogen phosphate
SMILESCCC1CCCCC1(CC)OP(=O)(O)OC1(CC)CCCCC1CC
InChIInChI=1S/C20H39O4P/c1-5-17-13-9-11-15-19(17,7-3)23-25(21,22)24-20(8-4)16-12-10-14-18(20)6-2/h17-18H,5-16H2,1-4H3,(H,21,22)
InChIKeyAPIVPNOMTQMMRW-UHFFFAOYSA-N
XLogP6.62
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.50
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(1,2-diethylcyclohexyl) hydrogen phosphate?
The IUPAC name of bis(1,2-diethylcyclohexyl) hydrogen phosphate (CID 67296328) is bis(1,2-diethylcyclohexyl) hydrogen phosphate.
What is the SMILES notation for bis(1,2-diethylcyclohexyl) hydrogen phosphate?
The canonical SMILES for bis(1,2-diethylcyclohexyl) hydrogen phosphate is CCC1CCCCC1(CC)OP(=O)(O)OC1(CC)CCCCC1CC.
What is the InChIKey of bis(1,2-diethylcyclohexyl) hydrogen phosphate?
The InChIKey is APIVPNOMTQMMRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H39O4P/c1-5-17-13-9-11-15-19(17,7-3)23-25(21,22)24-20(8-4)16-12-10-14-18(20)6-2/h17-18H,5-16H2,1-4H3,(H,21,22).
What are the key properties of bis(1,2-diethylcyclohexyl) hydrogen phosphate?
bis(1,2-diethylcyclohexyl) hydrogen phosphate has a molecular weight of 374.50 g/mol, XLogP of 6.62, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1,2-diethylcyclohexyl) hydrogen phosphate is sourced from PubChem (CID 67296328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).