tris[(2,6,6-trimethylcyclohexen-1-yl)methyl] phosphate

C30H51O4P — CID 141461068

IUPACtris[(2,6,6-trimethylcyclohexen-1-yl)methyl] phosphate
SMILESCC1=C(COP(=O)(OCC2=C(C)CCCC2(C)C)OCC2=C(C)CCCC2(C)C)C(C)(C)CCC1
InChIInChI=1S/C30H51O4P/c1-22-13-10-16-28(4,5)25(22)19-32-35(31,33-20-26-23(2)14-11-17-29(26,6)7)34-21-27-24(3)15-12-18-30(27,8)9/h10-21H2,1-9H3
InChIKeyBMBWIKDUNUGDAU-UHFFFAOYSA-N
MW506.71 g/mol
LogP9.72
Rot. Bonds9

About tris[(2,6,6-trimethylcyclohexen-1-yl)methyl] phosphate

tris[(2,6,6-trimethylcyclohexen-1-yl)methyl] phosphate (PubChem CID 141461068) has the molecular formula C30H51O4P and a molecular weight of 506.71 g/mol. Its IUPAC name is tris[(2,6,6-trimethylcyclohexen-1-yl)methyl] phosphate.

Molecular Properties

Compound Nametris[(2,6,6-trimethylcyclohexen-1-yl)methyl] phosphate
PubChem CID141461068
Molecular FormulaC30H51O4P
Molecular Weight506.71 g/mol
Exact Mass506.35
IUPAC Nametris[(2,6,6-trimethylcyclohexen-1-yl)methyl] phosphate
SMILESCC1=C(COP(=O)(OCC2=C(C)CCCC2(C)C)OCC2=C(C)CCCC2(C)C)C(C)(C)CCC1
InChIInChI=1S/C30H51O4P/c1-22-13-10-16-28(4,5)25(22)19-32-35(31,33-20-26-23(2)14-11-17-29(26,6)7)34-21-27-24(3)15-12-18-30(27,8)9/h10-21H2,1-9H3
InChIKeyBMBWIKDUNUGDAU-UHFFFAOYSA-N
XLogP9.72
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.71
LogP ≤ 59.72
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 tris[(2,6,6-trimethylcyclohexen-1-yl)methyl] phosphate?
The IUPAC name of tris[(2,6,6-trimethylcyclohexen-1-yl)methyl] phosphate (CID 141461068) is tris[(2,6,6-trimethylcyclohexen-1-yl)methyl] phosphate.
What is the SMILES notation for tris[(2,6,6-trimethylcyclohexen-1-yl)methyl] phosphate?
The canonical SMILES for tris[(2,6,6-trimethylcyclohexen-1-yl)methyl] phosphate is CC1=C(COP(=O)(OCC2=C(C)CCCC2(C)C)OCC2=C(C)CCCC2(C)C)C(C)(C)CCC1.
What is the InChIKey of tris[(2,6,6-trimethylcyclohexen-1-yl)methyl] phosphate?
The InChIKey is BMBWIKDUNUGDAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H51O4P/c1-22-13-10-16-28(4,5)25(22)19-32-35(31,33-20-26-23(2)14-11-17-29(26,6)7)34-21-27-24(3)15-12-18-30(27,8)9/h10-21H2,1-9H3.
What are the key properties of tris[(2,6,6-trimethylcyclohexen-1-yl)methyl] phosphate?
tris[(2,6,6-trimethylcyclohexen-1-yl)methyl] phosphate has a molecular weight of 506.71 g/mol, XLogP of 9.72, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tris[(2,6,6-trimethylcyclohexen-1-yl)methyl] phosphate is sourced from PubChem (CID 141461068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).