(3,5-ditert-butyl-4-hydroxycyclohexa-1,3-dien-1-yl)methyl-ethoxyphosphinic acid

C17H31O4P — CID 89390665

IUPAC(3,5-ditert-butyl-4-hydroxycyclohexa-1,3-dien-1-yl)methyl-ethoxyphosphinic acid
SMILESCCOP(=O)(O)CC1=CC(C(C)(C)C)=C(O)C(C(C)(C)C)C1
InChIInChI=1S/C17H31O4P/c1-8-21-22(19,20)11-12-9-13(16(2,3)4)15(18)14(10-12)17(5,6)7/h9,14,18H,8,10-11H2,1-7H3,(H,19,20)
InChIKeyOZSHLCWPLOKSTA-UHFFFAOYSA-N
MW330.41 g/mol
LogP5.06
Rot. Bonds4

About (3,5-ditert-butyl-4-hydroxycyclohexa-1,3-dien-1-yl)methyl-ethoxyphosphinic acid

(3,5-ditert-butyl-4-hydroxycyclohexa-1,3-dien-1-yl)methyl-ethoxyphosphinic acid (PubChem CID 89390665) has the molecular formula C17H31O4P and a molecular weight of 330.41 g/mol. Its IUPAC name is (3,5-ditert-butyl-4-hydroxycyclohexa-1,3-dien-1-yl)methyl-ethoxyphosphinic acid.

Molecular Properties

Compound Name(3,5-ditert-butyl-4-hydroxycyclohexa-1,3-dien-1-yl)methyl-ethoxyphosphinic acid
PubChem CID89390665
Molecular FormulaC17H31O4P
Molecular Weight330.41 g/mol
Exact Mass330.20
IUPAC Name(3,5-ditert-butyl-4-hydroxycyclohexa-1,3-dien-1-yl)methyl-ethoxyphosphinic acid
SMILESCCOP(=O)(O)CC1=CC(C(C)(C)C)=C(O)C(C(C)(C)C)C1
InChIInChI=1S/C17H31O4P/c1-8-21-22(19,20)11-12-9-13(16(2,3)4)15(18)14(10-12)17(5,6)7/h9,14,18H,8,10-11H2,1-7H3,(H,19,20)
InChIKeyOZSHLCWPLOKSTA-UHFFFAOYSA-N
XLogP5.06
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.41
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,6-Ditert-butyl-4-(diethoxyphosphorylmethyl)cyclohexa-2,4-dien-1-ol
CID 88704683
2,6-Ditert-butyl-4-(dioctadecoxyphosphorylmethyl)-6-methylcyclohexa-1,3-dien-1-ol
CID 139612605
(3,5-Ditert-butyl-4-hydroxy-5-methylcyclohexa-1,3-dien-1-yl)methylphosphonic acid
CID 141022264
(3,5-Ditert-butyl-4,4-dihydroxycyclohexa-1,5-dien-1-yl)methyl-ethoxyphosphinic acid
CID 141022268
(3,5-Ditert-butyl-1-hydroxycyclohexa-2,4-dien-1-yl)methyl-ethoxyphosphinic acid
CID 140347323

Frequently Asked Questions

What is the IUPAC name of (3,5-ditert-butyl-4-hydroxycyclohexa-1,3-dien-1-yl)methyl-ethoxyphosphinic acid?
The IUPAC name of (3,5-ditert-butyl-4-hydroxycyclohexa-1,3-dien-1-yl)methyl-ethoxyphosphinic acid (CID 89390665) is (3,5-ditert-butyl-4-hydroxycyclohexa-1,3-dien-1-yl)methyl-ethoxyphosphinic acid.
What is the SMILES notation for (3,5-ditert-butyl-4-hydroxycyclohexa-1,3-dien-1-yl)methyl-ethoxyphosphinic acid?
The canonical SMILES for (3,5-ditert-butyl-4-hydroxycyclohexa-1,3-dien-1-yl)methyl-ethoxyphosphinic acid is CCOP(=O)(O)CC1=CC(C(C)(C)C)=C(O)C(C(C)(C)C)C1.
What is the InChIKey of (3,5-ditert-butyl-4-hydroxycyclohexa-1,3-dien-1-yl)methyl-ethoxyphosphinic acid?
The InChIKey is OZSHLCWPLOKSTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31O4P/c1-8-21-22(19,20)11-12-9-13(16(2,3)4)15(18)14(10-12)17(5,6)7/h9,14,18H,8,10-11H2,1-7H3,(H,19,20).
What are the key properties of (3,5-ditert-butyl-4-hydroxycyclohexa-1,3-dien-1-yl)methyl-ethoxyphosphinic acid?
(3,5-ditert-butyl-4-hydroxycyclohexa-1,3-dien-1-yl)methyl-ethoxyphosphinic acid has a molecular weight of 330.41 g/mol, XLogP of 5.06, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-ditert-butyl-4-hydroxycyclohexa-1,3-dien-1-yl)methyl-ethoxyphosphinic acid is sourced from PubChem (CID 89390665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).