1,6-ditert-butyl-4-(diethoxyphosphorylmethyl)cyclohexa-2,4-dien-1-ol

C19H35O4P — CID 88704683

IUPAC1,6-ditert-butyl-4-(diethoxyphosphorylmethyl)cyclohexa-2,4-dien-1-ol
SMILESCCOP(=O)(CC1=CC(C(C)(C)C)C(O)(C(C)(C)C)C=C1)OCC
InChIInChI=1S/C19H35O4P/c1-9-22-24(21,23-10-2)14-15-11-12-19(20,18(6,7)8)16(13-15)17(3,4)5/h11-13,16,20H,9-10,14H2,1-8H3
InChIKeyIEDYJODXVFYUDI-UHFFFAOYSA-N
MW358.46 g/mol
LogP5.19
Rot. Bonds6

About 1,6-ditert-butyl-4-(diethoxyphosphorylmethyl)cyclohexa-2,4-dien-1-ol

1,6-ditert-butyl-4-(diethoxyphosphorylmethyl)cyclohexa-2,4-dien-1-ol (PubChem CID 88704683) has the molecular formula C19H35O4P and a molecular weight of 358.46 g/mol. Its IUPAC name is 1,6-ditert-butyl-4-(diethoxyphosphorylmethyl)cyclohexa-2,4-dien-1-ol.

Molecular Properties

Compound Name1,6-ditert-butyl-4-(diethoxyphosphorylmethyl)cyclohexa-2,4-dien-1-ol
PubChem CID88704683
Molecular FormulaC19H35O4P
Molecular Weight358.46 g/mol
Exact Mass358.23
IUPAC Name1,6-ditert-butyl-4-(diethoxyphosphorylmethyl)cyclohexa-2,4-dien-1-ol
SMILESCCOP(=O)(CC1=CC(C(C)(C)C)C(O)(C(C)(C)C)C=C1)OCC
InChIInChI=1S/C19H35O4P/c1-9-22-24(21,23-10-2)14-15-11-12-19(20,18(6,7)8)16(13-15)17(3,4)5/h11-13,16,20H,9-10,14H2,1-8H3
InChIKeyIEDYJODXVFYUDI-UHFFFAOYSA-N
XLogP5.19
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.46
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1,6-ditert-butyl-4-(diethoxyphosphorylmethyl)cyclohexa-2,4-dien-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1R,6R)-1-but-3-en-2-yl-6-diethoxyphosphorylcyclohex-2-en-1-ol
CID 23420161
(1R,6R)-6-diethoxyphosphoryl-1-(2-methylbut-3-en-2-yl)cyclohex-2-en-1-ol
CID 23420163
Butane;(3,4-ditert-butyl-4-hydroxycyclohexa-2,5-dien-1-yl)methoxy-hydroxy-oxophosphanium
CID 67826737
19-(4-Butyl-3,5-ditert-butyl-4-hydroxycyclohexa-1,5-dien-1-yl)heptatriacontan-19-ylphosphonic acid
CID 70445608
4-[Bis(8-methylnonoxy)phosphorylmethyl]-1,5-ditert-butylcyclohexa-2,4-dien-1-ol
CID 88466477
4-[Bis(6-methylheptoxy)phosphorylmethyl]-1,5-ditert-butylcyclohexa-2,4-dien-1-ol
CID 88466510
(3,5-Ditert-butyl-4-hydroxycyclohexa-1,3-dien-1-yl)methyl-ethoxyphosphinic acid
CID 89390665
(3,5-Ditert-butyl-1-hydroxycyclohexa-2,4-dien-1-yl)methyl-ethoxyphosphinate;nickel
CID 140347322
(3,5-Ditert-butyl-4,4-dihydroxycyclohexa-1,5-dien-1-yl)methyl-ethoxyphosphinic acid
CID 141022268
5-Diethoxyphosphoryl-3-methyl-1-(2,6,6-trimethylcyclohexen-1-yl)pent-1-en-3-ol
CID 141263656
(3,3-Ditert-butyl-4-hydroxycyclohexa-1,5-dien-1-yl)methylphosphonic acid
CID 149720000
(3,4-Ditert-butyl-4-hydroxycyclohexa-1,5-dien-1-yl)methylphosphonic acid
CID 149759451

Frequently Asked Questions

What is the IUPAC name of 1,6-ditert-butyl-4-(diethoxyphosphorylmethyl)cyclohexa-2,4-dien-1-ol?
The IUPAC name of 1,6-ditert-butyl-4-(diethoxyphosphorylmethyl)cyclohexa-2,4-dien-1-ol (CID 88704683) is 1,6-ditert-butyl-4-(diethoxyphosphorylmethyl)cyclohexa-2,4-dien-1-ol.
What is the SMILES notation for 1,6-ditert-butyl-4-(diethoxyphosphorylmethyl)cyclohexa-2,4-dien-1-ol?
The canonical SMILES for 1,6-ditert-butyl-4-(diethoxyphosphorylmethyl)cyclohexa-2,4-dien-1-ol is CCOP(=O)(CC1=CC(C(C)(C)C)C(O)(C(C)(C)C)C=C1)OCC.
What is the InChIKey of 1,6-ditert-butyl-4-(diethoxyphosphorylmethyl)cyclohexa-2,4-dien-1-ol?
The InChIKey is IEDYJODXVFYUDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H35O4P/c1-9-22-24(21,23-10-2)14-15-11-12-19(20,18(6,7)8)16(13-15)17(3,4)5/h11-13,16,20H,9-10,14H2,1-8H3.
What are the key properties of 1,6-ditert-butyl-4-(diethoxyphosphorylmethyl)cyclohexa-2,4-dien-1-ol?
1,6-ditert-butyl-4-(diethoxyphosphorylmethyl)cyclohexa-2,4-dien-1-ol has a molecular weight of 358.46 g/mol, XLogP of 5.19, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,6-ditert-butyl-4-(diethoxyphosphorylmethyl)cyclohexa-2,4-dien-1-ol is sourced from PubChem (CID 88704683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).