[1-(2-pentylnonyl)cyclohexyl] dihydrogen phosphate

C20H41O4P — CID 54558864

IUPAC[1-(2-pentylnonyl)cyclohexyl] dihydrogen phosphate
SMILESCCCCCCCC(CCCCC)CC1(OP(=O)(O)O)CCCCC1
InChIInChI=1S/C20H41O4P/c1-3-5-7-8-11-15-19(14-10-6-4-2)18-20(24-25(21,22)23)16-12-9-13-17-20/h19H,3-18H2,1-2H3,(H2,21,22,23)
InChIKeyZPCJJIQWOVXBAR-UHFFFAOYSA-N
MW376.52 g/mol
LogP6.75
Rot. Bonds14

About [1-(2-pentylnonyl)cyclohexyl] dihydrogen phosphate

[1-(2-pentylnonyl)cyclohexyl] dihydrogen phosphate (PubChem CID 54558864) has the molecular formula C20H41O4P and a molecular weight of 376.52 g/mol. Its IUPAC name is [1-(2-pentylnonyl)cyclohexyl] dihydrogen phosphate.

Molecular Properties

Compound Name[1-(2-pentylnonyl)cyclohexyl] dihydrogen phosphate
PubChem CID54558864
Molecular FormulaC20H41O4P
Molecular Weight376.52 g/mol
Exact Mass376.27
IUPAC Name[1-(2-pentylnonyl)cyclohexyl] dihydrogen phosphate
SMILESCCCCCCCC(CCCCC)CC1(OP(=O)(O)O)CCCCC1
InChIInChI=1S/C20H41O4P/c1-3-5-7-8-11-15-19(14-10-6-4-2)18-20(24-25(21,22)23)16-12-9-13-17-20/h19H,3-18H2,1-2H3,(H2,21,22,23)
InChIKeyZPCJJIQWOVXBAR-UHFFFAOYSA-N
XLogP6.75
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.52
LogP ≤ 56.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

[1-(2-ethylheptyl)-3,4,5-trimethylcyclohexyl] dihydrogen phosphate
CID 67860272
(1-butylcyclopentyl)oxy-fluorophosphinic acid
CID 150124929
cyclohexane;phosphoric acid;bis(tetradecane)
CID 175142531
1-(1-hydroxydodecyl)cyclohexan-1-ol
CID 23056048
1-(1-hydroxytridecyl)cyclohexan-1-ol
CID 103451628
bis(2-decylpentadecyl) hydrogen phosphate
CID 57320275
butyl (1-propylcyclopentyl) hydrogen phosphate
CID 139845994
dotriacontan-16-yl dihydrogen phosphate
CID 87532136
pentadecan-6-yl dihydrogen phosphate
CID 22719349
potassium;bis(1-(2-ethyldodecyl)cyclotridecane-1-carboxylate);rubidium(1+)
CID 20510723
1-(1-methylcyclopentyl)nonan-1-ol
CID 115784043
1-(1-methylcyclopentyl)heptan-1-ol
CID 115783527

Frequently Asked Questions

What is the IUPAC name of [1-(2-pentylnonyl)cyclohexyl] dihydrogen phosphate?
The IUPAC name of [1-(2-pentylnonyl)cyclohexyl] dihydrogen phosphate (CID 54558864) is [1-(2-pentylnonyl)cyclohexyl] dihydrogen phosphate.
What is the SMILES notation for [1-(2-pentylnonyl)cyclohexyl] dihydrogen phosphate?
The canonical SMILES for [1-(2-pentylnonyl)cyclohexyl] dihydrogen phosphate is CCCCCCCC(CCCCC)CC1(OP(=O)(O)O)CCCCC1.
What is the InChIKey of [1-(2-pentylnonyl)cyclohexyl] dihydrogen phosphate?
The InChIKey is ZPCJJIQWOVXBAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H41O4P/c1-3-5-7-8-11-15-19(14-10-6-4-2)18-20(24-25(21,22)23)16-12-9-13-17-20/h19H,3-18H2,1-2H3,(H2,21,22,23).
What are the key properties of [1-(2-pentylnonyl)cyclohexyl] dihydrogen phosphate?
[1-(2-pentylnonyl)cyclohexyl] dihydrogen phosphate has a molecular weight of 376.52 g/mol, XLogP of 6.75, 14 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-pentylnonyl)cyclohexyl] dihydrogen phosphate is sourced from PubChem (CID 54558864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).