(4,4-dimethylcyclohexa-1,5-dien-1-yl) diethyl phosphate

C12H21O4P — CID 11315547

IUPAC(4,4-dimethylcyclohexa-1,5-dien-1-yl) diethyl phosphate
SMILESCCOP(=O)(OCC)OC1=CCC(C)(C)C=C1
InChIInChI=1S/C12H21O4P/c1-5-14-17(13,15-6-2)16-11-7-9-12(3,4)10-8-11/h7-9H,5-6,10H2,1-4H3
InChIKeyANFKBTNQBUXGLY-UHFFFAOYSA-N
MW260.27 g/mol
LogP4.05
Rot. Bonds6

About (4,4-dimethylcyclohexa-1,5-dien-1-yl) diethyl phosphate

(4,4-dimethylcyclohexa-1,5-dien-1-yl) diethyl phosphate (PubChem CID 11315547) has the molecular formula C12H21O4P and a molecular weight of 260.27 g/mol. Its IUPAC name is (4,4-dimethylcyclohexa-1,5-dien-1-yl) diethyl phosphate.

Molecular Properties

Compound Name(4,4-dimethylcyclohexa-1,5-dien-1-yl) diethyl phosphate
PubChem CID11315547
Molecular FormulaC12H21O4P
Molecular Weight260.27 g/mol
Exact Mass260.12
IUPAC Name(4,4-dimethylcyclohexa-1,5-dien-1-yl) diethyl phosphate
SMILESCCOP(=O)(OCC)OC1=CCC(C)(C)C=C1
InChIInChI=1S/C12H21O4P/c1-5-14-17(13,15-6-2)16-11-7-9-12(3,4)10-8-11/h7-9H,5-6,10H2,1-4H3
InChIKeyANFKBTNQBUXGLY-UHFFFAOYSA-N
XLogP4.05
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.27
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Di-ethyl cyclohexadienyl phosphate
CID 102409695
Carbon monoxide;cyclohexa-1,5-dien-1-yl methyl phosphate;iron
CID 139240168
1,5-Cyclohexadien-1-yl dimethyl phosphate
CID 24976317
Diethyl 5-ethylnona-3,5-dien-4-yl phosphate
CID 54026515
Sodium (3-tert-butylbenzene-6-id-1-yl) dihydrogen phosphate
CID 87702543
(1-Dimethoxyphosphoryl-6,6-dimethylcyclohexa-2,4-dien-1-yl) ethyl hydrogen phosphate
CID 88741502
(5-Ethyl-5-methylhepta-1,3-dienyl) dihydrogen phosphate
CID 129115131
(4Z,7E,9E,11Z)-9,11-ditert-butyl-2-hydroxy-5-methylidene-4-[(E)-2,2,6,6-tetramethylhept-4-en-3-ylidene]-1,3-dioxa-2lambda5-phosphacyclododeca-7,9,11-triene 2-oxide
CID 138642673
[(3Z,7E,9Z)-6,6-dimethyl-5-methylidenedodeca-1,3,7,9,11-pentaen-2-yl] [(3E)-hexa-1,3,5-trien-3-yl] hydrogen phosphate
CID 139495312
Cyclohexa-2,4-dien-1-yl diethyl phosphate
CID 141362252
Chloro-(6,6-dimethylcyclohexa-2,4-dien-1-yl)oxyphosphinic acid
CID 152307765
[(1Z)-5-ethyl-5-methylhepta-1,3-dienyl] dihydrogen phosphate
CID 153944219

Frequently Asked Questions

What is the IUPAC name of (4,4-dimethylcyclohexa-1,5-dien-1-yl) diethyl phosphate?
The IUPAC name of (4,4-dimethylcyclohexa-1,5-dien-1-yl) diethyl phosphate (CID 11315547) is (4,4-dimethylcyclohexa-1,5-dien-1-yl) diethyl phosphate.
What is the SMILES notation for (4,4-dimethylcyclohexa-1,5-dien-1-yl) diethyl phosphate?
The canonical SMILES for (4,4-dimethylcyclohexa-1,5-dien-1-yl) diethyl phosphate is CCOP(=O)(OCC)OC1=CCC(C)(C)C=C1.
What is the InChIKey of (4,4-dimethylcyclohexa-1,5-dien-1-yl) diethyl phosphate?
The InChIKey is ANFKBTNQBUXGLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21O4P/c1-5-14-17(13,15-6-2)16-11-7-9-12(3,4)10-8-11/h7-9H,5-6,10H2,1-4H3.
What are the key properties of (4,4-dimethylcyclohexa-1,5-dien-1-yl) diethyl phosphate?
(4,4-dimethylcyclohexa-1,5-dien-1-yl) diethyl phosphate has a molecular weight of 260.27 g/mol, XLogP of 4.05, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4-dimethylcyclohexa-1,5-dien-1-yl) diethyl phosphate is sourced from PubChem (CID 11315547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).