[1-(2-ethylheptyl)-3,4,5-trimethylcyclohexyl] dihydrogen phosphate

C18H37O4P — CID 67860272

IUPAC[1-(2-ethylheptyl)-3,4,5-trimethylcyclohexyl] dihydrogen phosphate
SMILESCCCCCC(CC)CC1(OP(=O)(O)O)CC(C)C(C)C(C)C1
InChIInChI=1S/C18H37O4P/c1-6-8-9-10-17(7-2)13-18(22-23(19,20)21)11-14(3)16(5)15(4)12-18/h14-17H,6-13H2,1-5H3,(H2,19,20,21)
InChIKeyCMAWZFPYKDAISW-UHFFFAOYSA-N
MW348.46 g/mol
LogP5.53
Rot. Bonds9

About [1-(2-ethylheptyl)-3,4,5-trimethylcyclohexyl] dihydrogen phosphate

[1-(2-ethylheptyl)-3,4,5-trimethylcyclohexyl] dihydrogen phosphate (PubChem CID 67860272) has the molecular formula C18H37O4P and a molecular weight of 348.46 g/mol. Its IUPAC name is [1-(2-ethylheptyl)-3,4,5-trimethylcyclohexyl] dihydrogen phosphate.

Molecular Properties

Compound Name[1-(2-ethylheptyl)-3,4,5-trimethylcyclohexyl] dihydrogen phosphate
PubChem CID67860272
Molecular FormulaC18H37O4P
Molecular Weight348.46 g/mol
Exact Mass348.24
IUPAC Name[1-(2-ethylheptyl)-3,4,5-trimethylcyclohexyl] dihydrogen phosphate
SMILESCCCCCC(CC)CC1(OP(=O)(O)O)CC(C)C(C)C(C)C1
InChIInChI=1S/C18H37O4P/c1-6-8-9-10-17(7-2)13-18(22-23(19,20)21)11-14(3)16(5)15(4)12-18/h14-17H,6-13H2,1-5H3,(H2,19,20,21)
InChIKeyCMAWZFPYKDAISW-UHFFFAOYSA-N
XLogP5.53
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.46
LogP ≤ 55.53
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-pentylnonyl)cyclohexyl] dihydrogen phosphate
CID 54558864
bis(2-ethyloctyl) hydrogen phosphate
CID 15134822
CID 87184341
CID 87184341
CID 131883274
CID 131883274
1-(2-ethylhexyl)-2,4,4-trimethylcyclohexan-1-ol
CID 81314453
sodium;2-ethylhexyl dihydrogen phosphate;hydride
CID 173063880
3-octan-3-yloxyoctane;phosphoric acid
CID 118002382
copper;octan-3-yl dihydrogen phosphate
CID 174493101
bis(2-decylpentadecyl) hydrogen phosphate
CID 57320275
2-ethylhexylsulfanyl dihydrogen phosphate
CID 174308182
3-amino-1-(2-ethylhexyl)cyclobutan-1-ol
CID 80561259
12-ethylhentriacontane
CID 91805956

Frequently Asked Questions

What is the IUPAC name of [1-(2-ethylheptyl)-3,4,5-trimethylcyclohexyl] dihydrogen phosphate?
The IUPAC name of [1-(2-ethylheptyl)-3,4,5-trimethylcyclohexyl] dihydrogen phosphate (CID 67860272) is [1-(2-ethylheptyl)-3,4,5-trimethylcyclohexyl] dihydrogen phosphate.
What is the SMILES notation for [1-(2-ethylheptyl)-3,4,5-trimethylcyclohexyl] dihydrogen phosphate?
The canonical SMILES for [1-(2-ethylheptyl)-3,4,5-trimethylcyclohexyl] dihydrogen phosphate is CCCCCC(CC)CC1(OP(=O)(O)O)CC(C)C(C)C(C)C1.
What is the InChIKey of [1-(2-ethylheptyl)-3,4,5-trimethylcyclohexyl] dihydrogen phosphate?
The InChIKey is CMAWZFPYKDAISW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H37O4P/c1-6-8-9-10-17(7-2)13-18(22-23(19,20)21)11-14(3)16(5)15(4)12-18/h14-17H,6-13H2,1-5H3,(H2,19,20,21).
What are the key properties of [1-(2-ethylheptyl)-3,4,5-trimethylcyclohexyl] dihydrogen phosphate?
[1-(2-ethylheptyl)-3,4,5-trimethylcyclohexyl] dihydrogen phosphate has a molecular weight of 348.46 g/mol, XLogP of 5.53, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-ethylheptyl)-3,4,5-trimethylcyclohexyl] dihydrogen phosphate is sourced from PubChem (CID 67860272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).