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'}

Analyze bis(1,2-diethylcyclohexyl) hydrogen phosphate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1,2-diethylcyclohexyl) dihydrogen phosphate
CID 67296189
(1,2-diethylcyclooctyl) 2-methylprop-2-enoate
CID 175495311
4-(1,2-diethylcyclohexyl)oxy-4-oxobutanoic acid
CID 174843506
[2-(1,2-dimethylcyclohexyl)-1-ethylcyclohexyl] dihydrogen phosphate
CID 67295920
trans-(1R,2S)-1,2-diethylcyclohexan-1-ol
CID 86308413
(1,2-diethylcyclopentanecarbonyl)phosphonic acid
CID 57348632
sodium 4-(1,2-diethylcyclohexyl)oxy-4-oxo-3-sulfobutanoate
CID 134586980
2-(1,2-diethylcyclohexyl)propanedioic acid
CID 69475153
3-[1-(aminomethyl)-2-ethylcyclohexyl]oxybutan-2-ol
CID 103377191
alumane;1,2-diethylcyclopentan-1-ol
CID 174746701
2-ethyl-1-sulfanylcyclohexan-1-ol
CID 20564659
1,2-diethylcyclohexane-1-carbaldehyde
CID 138734421

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).