dimethyl (2-methylidenecyclohexyl) phosphate

C9H17O4P — CID 102091121

IUPACdimethyl (2-methylidenecyclohexyl) phosphate
SMILESC=C1CCCCC1OP(=O)(OC)OC
InChIInChI=1S/C9H17O4P/c1-8-6-4-5-7-9(8)13-14(10,11-2)12-3/h9H,1,4-7H2,2-3H3
InChIKeySKXGPUJEPRJXER-UHFFFAOYSA-N
MW220.20 g/mol
LogP2.90
Rot. Bonds4

About dimethyl (2-methylidenecyclohexyl) phosphate

dimethyl (2-methylidenecyclohexyl) phosphate (PubChem CID 102091121) has the molecular formula C9H17O4P and a molecular weight of 220.20 g/mol. Its IUPAC name is dimethyl (2-methylidenecyclohexyl) phosphate.

Molecular Properties

Compound Namedimethyl (2-methylidenecyclohexyl) phosphate
PubChem CID102091121
Molecular FormulaC9H17O4P
Molecular Weight220.20 g/mol
Exact Mass220.09
IUPAC Namedimethyl (2-methylidenecyclohexyl) phosphate
SMILESC=C1CCCCC1OP(=O)(OC)OC
InChIInChI=1S/C9H17O4P/c1-8-6-4-5-7-9(8)13-14(10,11-2)12-3/h9H,1,4-7H2,2-3H3
InChIKeySKXGPUJEPRJXER-UHFFFAOYSA-N
XLogP2.90
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.20
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl (2-methylidenecyclohexyl) phosphate?
The IUPAC name of dimethyl (2-methylidenecyclohexyl) phosphate (CID 102091121) is dimethyl (2-methylidenecyclohexyl) phosphate.
What is the SMILES notation for dimethyl (2-methylidenecyclohexyl) phosphate?
The canonical SMILES for dimethyl (2-methylidenecyclohexyl) phosphate is C=C1CCCCC1OP(=O)(OC)OC.
What is the InChIKey of dimethyl (2-methylidenecyclohexyl) phosphate?
The InChIKey is SKXGPUJEPRJXER-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17O4P/c1-8-6-4-5-7-9(8)13-14(10,11-2)12-3/h9H,1,4-7H2,2-3H3.
What are the key properties of dimethyl (2-methylidenecyclohexyl) phosphate?
dimethyl (2-methylidenecyclohexyl) phosphate has a molecular weight of 220.20 g/mol, XLogP of 2.90, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2-methylidenecyclohexyl) phosphate is sourced from PubChem (CID 102091121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).