2,6-ditert-butyl-4-(dioctadecoxyphosphorylmethyl)-6-methylcyclohexa-1,3-dien-1-ol

C52H101O4P — CID 139612605

IUPAC2,6-ditert-butyl-4-(dioctadecoxyphosphorylmethyl)-6-methylcyclohexa-1,3-dien-1-ol
SMILESCCCCCCCCCCCCCCCCCCOP(=O)(CC1=CC(C(C)(C)C)=C(O)C(C)(C(C)(C)C)C1)OCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C52H101O4P/c1-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-55-57(54,46-47-44-48(50(3,4)5)49(53)52(9,45-47)51(6,7)8)56-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-2/h44,53H,10-43,45-46H2,1-9H3
InChIKeyHQWYUSQOUFYTLG-UHFFFAOYSA-N
MW821.35 g/mol
LogP18.98
Rot. Bonds38

About 2,6-ditert-butyl-4-(dioctadecoxyphosphorylmethyl)-6-methylcyclohexa-1,3-dien-1-ol

2,6-ditert-butyl-4-(dioctadecoxyphosphorylmethyl)-6-methylcyclohexa-1,3-dien-1-ol (PubChem CID 139612605) has the molecular formula C52H101O4P and a molecular weight of 821.35 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-(dioctadecoxyphosphorylmethyl)-6-methylcyclohexa-1,3-dien-1-ol.

Molecular Properties

Compound Name2,6-ditert-butyl-4-(dioctadecoxyphosphorylmethyl)-6-methylcyclohexa-1,3-dien-1-ol
PubChem CID139612605
Molecular FormulaC52H101O4P
Molecular Weight821.35 g/mol
Exact Mass820.74
IUPAC Name2,6-ditert-butyl-4-(dioctadecoxyphosphorylmethyl)-6-methylcyclohexa-1,3-dien-1-ol
SMILESCCCCCCCCCCCCCCCCCCOP(=O)(CC1=CC(C(C)(C)C)=C(O)C(C)(C(C)(C)C)C1)OCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C52H101O4P/c1-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-55-57(54,46-47-44-48(50(3,4)5)49(53)52(9,45-47)51(6,7)8)56-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-2/h44,53H,10-43,45-46H2,1-9H3
InChIKeyHQWYUSQOUFYTLG-UHFFFAOYSA-N
XLogP18.98
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds38
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500821.35
LogP ≤ 518.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2,6-ditert-butyl-4-(dioctadecoxyphosphorylmethyl)-6-methylcyclohexa-1,3-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

Diethyl [(hydroxy)[6-methyl-4-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]]methylphosphonate
CID 129769933
[1-(3-Tert-butyl-3-methyl-6-octadecylcyclohexa-1,5-dien-1-yl)-1-hydroxynonadecyl]phosphonic acid
CID 68001885
(3,5-Ditert-butyl-4-hydroxy-1,6-dioctadecylcyclohexa-2,4-dien-1-yl)methoxy-hydroxy-oxophosphanium
CID 70601767
4-[Bis(8-methylnonoxy)phosphorylmethyl]-1,5-ditert-butylcyclohexa-2,4-dien-1-ol
CID 88466477
(3,5-Ditert-butyl-4-hydroxycyclohexa-1,3-dien-1-yl)methyl-ethoxyphosphinic acid
CID 89390665
(3,5-Ditert-butyl-4-hydroxy-5-methylcyclohexa-1,3-dien-1-yl)methylphosphonic acid
CID 141022264
3-(5-Diethoxyphosphoryl-3-methylpenta-2,4-dienyl)-2,4,4-trimethylcyclohex-2-en-1-ol
CID 141234385
19-(3,5-Ditert-butyl-4-hydroxy-5-methylcyclohexa-1,3-dien-1-yl)heptatriacontan-19-ylphosphonic acid
CID 153900572
Diethoxyphosphoryl-[6-methyl-4-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]methanol
CID 101574326

Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-4-(dioctadecoxyphosphorylmethyl)-6-methylcyclohexa-1,3-dien-1-ol?
The IUPAC name of 2,6-ditert-butyl-4-(dioctadecoxyphosphorylmethyl)-6-methylcyclohexa-1,3-dien-1-ol (CID 139612605) is 2,6-ditert-butyl-4-(dioctadecoxyphosphorylmethyl)-6-methylcyclohexa-1,3-dien-1-ol.
What is the SMILES notation for 2,6-ditert-butyl-4-(dioctadecoxyphosphorylmethyl)-6-methylcyclohexa-1,3-dien-1-ol?
The canonical SMILES for 2,6-ditert-butyl-4-(dioctadecoxyphosphorylmethyl)-6-methylcyclohexa-1,3-dien-1-ol is CCCCCCCCCCCCCCCCCCOP(=O)(CC1=CC(C(C)(C)C)=C(O)C(C)(C(C)(C)C)C1)OCCCCCCCCCCCCCCCCCC.
What is the InChIKey of 2,6-ditert-butyl-4-(dioctadecoxyphosphorylmethyl)-6-methylcyclohexa-1,3-dien-1-ol?
The InChIKey is HQWYUSQOUFYTLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H101O4P/c1-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-55-57(54,46-47-44-48(50(3,4)5)49(53)52(9,45-47)51(6,7)8)56-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-2/h44,53H,10-43,45-46H2,1-9H3.
What are the key properties of 2,6-ditert-butyl-4-(dioctadecoxyphosphorylmethyl)-6-methylcyclohexa-1,3-dien-1-ol?
2,6-ditert-butyl-4-(dioctadecoxyphosphorylmethyl)-6-methylcyclohexa-1,3-dien-1-ol has a molecular weight of 821.35 g/mol, XLogP of 18.98, 38 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditert-butyl-4-(dioctadecoxyphosphorylmethyl)-6-methylcyclohexa-1,3-dien-1-ol is sourced from PubChem (CID 139612605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).