(1,2,2-trimethylcyclohexyl) dihydrogen phosphate

C9H19O4P — CID 139774978

IUPAC(1,2,2-trimethylcyclohexyl) dihydrogen phosphate
SMILESCC1(C)CCCCC1(C)OP(=O)(O)O
InChIInChI=1S/C9H19O4P/c1-8(2)6-4-5-7-9(8,3)13-14(10,11)12/h4-7H2,1-3H3,(H2,10,11,12)
InChIKeyKYFXSOYMKBNWID-UHFFFAOYSA-N
MW222.22 g/mol
LogP2.45
Rot. Bonds2

About (1,2,2-trimethylcyclohexyl) dihydrogen phosphate

(1,2,2-trimethylcyclohexyl) dihydrogen phosphate (PubChem CID 139774978) has the molecular formula C9H19O4P and a molecular weight of 222.22 g/mol. Its IUPAC name is (1,2,2-trimethylcyclohexyl) dihydrogen phosphate.

Molecular Properties

Compound Name(1,2,2-trimethylcyclohexyl) dihydrogen phosphate
PubChem CID139774978
Molecular FormulaC9H19O4P
Molecular Weight222.22 g/mol
Exact Mass222.10
IUPAC Name(1,2,2-trimethylcyclohexyl) dihydrogen phosphate
SMILESCC1(C)CCCCC1(C)OP(=O)(O)O
InChIInChI=1S/C9H19O4P/c1-8(2)6-4-5-7-9(8,3)13-14(10,11)12/h4-7H2,1-3H3,(H2,10,11,12)
InChIKeyKYFXSOYMKBNWID-UHFFFAOYSA-N
XLogP2.45
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.22
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1-methylcyclohexyl)phosphonic acid
CID 154345979
(1,2,2-trimethylcyclohexyl) 2-hydroxypropanoate
CID 141174790
(1,2,2-trimethylcyclooctyl) prop-2-enoate
CID 164546648
azanium (1,2,2-trimethylcyclohexyl) sulfate
CID 172559433
2,2-dimethylcyclooctane-1,1-diol
CID 90109064
(1,2-diethylcyclohexyl) dihydrogen phosphate
CID 67296189
(1,2,2-trimethylcyclohexyl) 2-acetamidobenzoate
CID 23371188
[2-(1,2-dimethylcyclohexyl)-1-ethylcyclohexyl] dihydrogen phosphate
CID 67295920
(1-methylcyclohexyl)sulfanylphosphonic acid
CID 21217425
(1-butylcyclopentyl)oxy-fluorophosphinic acid
CID 150124929
ethane;methane;1,1,2,2-tetramethylcyclohexane
CID 144894499
1,1,2,2,5,5-hexamethylcyclononane
CID 123180504

Frequently Asked Questions

What is the IUPAC name of (1,2,2-trimethylcyclohexyl) dihydrogen phosphate?
The IUPAC name of (1,2,2-trimethylcyclohexyl) dihydrogen phosphate (CID 139774978) is (1,2,2-trimethylcyclohexyl) dihydrogen phosphate.
What is the SMILES notation for (1,2,2-trimethylcyclohexyl) dihydrogen phosphate?
The canonical SMILES for (1,2,2-trimethylcyclohexyl) dihydrogen phosphate is CC1(C)CCCCC1(C)OP(=O)(O)O.
What is the InChIKey of (1,2,2-trimethylcyclohexyl) dihydrogen phosphate?
The InChIKey is KYFXSOYMKBNWID-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19O4P/c1-8(2)6-4-5-7-9(8,3)13-14(10,11)12/h4-7H2,1-3H3,(H2,10,11,12).
What are the key properties of (1,2,2-trimethylcyclohexyl) dihydrogen phosphate?
(1,2,2-trimethylcyclohexyl) dihydrogen phosphate has a molecular weight of 222.22 g/mol, XLogP of 2.45, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1,2,2-trimethylcyclohexyl) dihydrogen phosphate is sourced from PubChem (CID 139774978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).