(4-propan-2-ylcyclohexyl) dihydrogen phosphate

C9H19O4P — CID 168729161

IUPAC(4-propan-2-ylcyclohexyl) dihydrogen phosphate
SMILESCC(C)C1CCC(OP(=O)(O)O)CC1
InChIInChI=1S/C9H19O4P/c1-7(2)8-3-5-9(6-4-8)13-14(10,11)12/h7-9H,3-6H2,1-2H3,(H2,10,11,12)
InChIKeyVGZCHFOYXGGNPV-UHFFFAOYSA-N
MW222.22 g/mol
LogP2.31
Rot. Bonds3

About (4-propan-2-ylcyclohexyl) dihydrogen phosphate

(4-propan-2-ylcyclohexyl) dihydrogen phosphate (PubChem CID 168729161) has the molecular formula C9H19O4P and a molecular weight of 222.22 g/mol. Its IUPAC name is (4-propan-2-ylcyclohexyl) dihydrogen phosphate.

Molecular Properties

Compound Name(4-propan-2-ylcyclohexyl) dihydrogen phosphate
PubChem CID168729161
Molecular FormulaC9H19O4P
Molecular Weight222.22 g/mol
Exact Mass222.10
IUPAC Name(4-propan-2-ylcyclohexyl) dihydrogen phosphate
SMILESCC(C)C1CCC(OP(=O)(O)O)CC1
InChIInChI=1S/C9H19O4P/c1-7(2)8-3-5-9(6-4-8)13-14(10,11)12/h7-9H,3-6H2,1-2H3,(H2,10,11,12)
InChIKeyVGZCHFOYXGGNPV-UHFFFAOYSA-N
XLogP2.31
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.22
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-propan-2-ylcyclohexyl) dihydrogen phosphate?
The IUPAC name of (4-propan-2-ylcyclohexyl) dihydrogen phosphate (CID 168729161) is (4-propan-2-ylcyclohexyl) dihydrogen phosphate.
What is the SMILES notation for (4-propan-2-ylcyclohexyl) dihydrogen phosphate?
The canonical SMILES for (4-propan-2-ylcyclohexyl) dihydrogen phosphate is CC(C)C1CCC(OP(=O)(O)O)CC1.
What is the InChIKey of (4-propan-2-ylcyclohexyl) dihydrogen phosphate?
The InChIKey is VGZCHFOYXGGNPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19O4P/c1-7(2)8-3-5-9(6-4-8)13-14(10,11)12/h7-9H,3-6H2,1-2H3,(H2,10,11,12).
What are the key properties of (4-propan-2-ylcyclohexyl) dihydrogen phosphate?
(4-propan-2-ylcyclohexyl) dihydrogen phosphate has a molecular weight of 222.22 g/mol, XLogP of 2.31, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-propan-2-ylcyclohexyl) dihydrogen phosphate is sourced from PubChem (CID 168729161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).