(4-tert-butylcyclohexen-1-yl) diphenyl phosphate

C22H27O4P — CID 15915977

IUPAC(4-tert-butylcyclohexen-1-yl) diphenyl phosphate
SMILESCC(C)(C)C1CC=C(OP(=O)(Oc2ccccc2)Oc2ccccc2)CC1
InChIInChI=1S/C22H27O4P/c1-22(2,3)18-14-16-21(17-15-18)26-27(23,24-19-10-6-4-7-11-19)25-20-12-8-5-9-13-20/h4-13,16,18H,14-15,17H2,1-3H3
InChIKeyMIPICOMTYHMNMR-UHFFFAOYSA-N
MW386.43 g/mol
LogP7.00
Rot. Bonds6

About (4-tert-butylcyclohexen-1-yl) diphenyl phosphate

(4-tert-butylcyclohexen-1-yl) diphenyl phosphate (PubChem CID 15915977) has the molecular formula C22H27O4P and a molecular weight of 386.43 g/mol. Its IUPAC name is (4-tert-butylcyclohexen-1-yl) diphenyl phosphate.

Molecular Properties

Compound Name(4-tert-butylcyclohexen-1-yl) diphenyl phosphate
PubChem CID15915977
Molecular FormulaC22H27O4P
Molecular Weight386.43 g/mol
Exact Mass386.16
IUPAC Name(4-tert-butylcyclohexen-1-yl) diphenyl phosphate
SMILESCC(C)(C)C1CC=C(OP(=O)(Oc2ccccc2)Oc2ccccc2)CC1
InChIInChI=1S/C22H27O4P/c1-22(2,3)18-14-16-21(17-15-18)26-27(23,24-19-10-6-4-7-11-19)25-20-12-8-5-9-13-20/h4-13,16,18H,14-15,17H2,1-3H3
InChIKeyMIPICOMTYHMNMR-UHFFFAOYSA-N
XLogP7.00
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.43
LogP ≤ 57.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-tert-butylcyclohexen-1-yl) diphenyl phosphate?
The IUPAC name of (4-tert-butylcyclohexen-1-yl) diphenyl phosphate (CID 15915977) is (4-tert-butylcyclohexen-1-yl) diphenyl phosphate.
What is the SMILES notation for (4-tert-butylcyclohexen-1-yl) diphenyl phosphate?
The canonical SMILES for (4-tert-butylcyclohexen-1-yl) diphenyl phosphate is CC(C)(C)C1CC=C(OP(=O)(Oc2ccccc2)Oc2ccccc2)CC1.
What is the InChIKey of (4-tert-butylcyclohexen-1-yl) diphenyl phosphate?
The InChIKey is MIPICOMTYHMNMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27O4P/c1-22(2,3)18-14-16-21(17-15-18)26-27(23,24-19-10-6-4-7-11-19)25-20-12-8-5-9-13-20/h4-13,16,18H,14-15,17H2,1-3H3.
What are the key properties of (4-tert-butylcyclohexen-1-yl) diphenyl phosphate?
(4-tert-butylcyclohexen-1-yl) diphenyl phosphate has a molecular weight of 386.43 g/mol, XLogP of 7.00, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylcyclohexen-1-yl) diphenyl phosphate is sourced from PubChem (CID 15915977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).