(3,5-ditert-butyl-4-hydroxy-5-methylcyclohexa-1,3-dien-1-yl)methylphosphonic acid

C16H29O4P — CID 141022264

IUPAC(3,5-ditert-butyl-4-hydroxy-5-methylcyclohexa-1,3-dien-1-yl)methylphosphonic acid
SMILESCC(C)(C)C1=C(O)C(C)(C(C)(C)C)CC(CP(=O)(O)O)=C1
InChIInChI=1S/C16H29O4P/c1-14(2,3)12-8-11(10-21(18,19)20)9-16(7,13(12)17)15(4,5)6/h8,17H,9-10H2,1-7H3,(H2,18,19,20)
InChIKeyXQTILCUYELLORN-UHFFFAOYSA-N
MW316.38 g/mol
LogP4.40
Rot. Bonds2

About (3,5-ditert-butyl-4-hydroxy-5-methylcyclohexa-1,3-dien-1-yl)methylphosphonic acid

(3,5-ditert-butyl-4-hydroxy-5-methylcyclohexa-1,3-dien-1-yl)methylphosphonic acid (PubChem CID 141022264) has the molecular formula C16H29O4P and a molecular weight of 316.38 g/mol. Its IUPAC name is (3,5-ditert-butyl-4-hydroxy-5-methylcyclohexa-1,3-dien-1-yl)methylphosphonic acid.

Molecular Properties

Compound Name(3,5-ditert-butyl-4-hydroxy-5-methylcyclohexa-1,3-dien-1-yl)methylphosphonic acid
PubChem CID141022264
Molecular FormulaC16H29O4P
Molecular Weight316.38 g/mol
Exact Mass316.18
IUPAC Name(3,5-ditert-butyl-4-hydroxy-5-methylcyclohexa-1,3-dien-1-yl)methylphosphonic acid
SMILESCC(C)(C)C1=C(O)C(C)(C(C)(C)C)CC(CP(=O)(O)O)=C1
InChIInChI=1S/C16H29O4P/c1-14(2,3)12-8-11(10-21(18,19)20)9-16(7,13(12)17)15(4,5)6/h8,17H,9-10H2,1-7H3,(H2,18,19,20)
InChIKeyXQTILCUYELLORN-UHFFFAOYSA-N
XLogP4.40
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 54.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3,5-ditert-butyl-4-hydroxy-5-methylcyclohexa-1,3-dien-1-yl)methylphosphonic acid?
The IUPAC name of (3,5-ditert-butyl-4-hydroxy-5-methylcyclohexa-1,3-dien-1-yl)methylphosphonic acid (CID 141022264) is (3,5-ditert-butyl-4-hydroxy-5-methylcyclohexa-1,3-dien-1-yl)methylphosphonic acid.
What is the SMILES notation for (3,5-ditert-butyl-4-hydroxy-5-methylcyclohexa-1,3-dien-1-yl)methylphosphonic acid?
The canonical SMILES for (3,5-ditert-butyl-4-hydroxy-5-methylcyclohexa-1,3-dien-1-yl)methylphosphonic acid is CC(C)(C)C1=C(O)C(C)(C(C)(C)C)CC(CP(=O)(O)O)=C1.
What is the InChIKey of (3,5-ditert-butyl-4-hydroxy-5-methylcyclohexa-1,3-dien-1-yl)methylphosphonic acid?
The InChIKey is XQTILCUYELLORN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29O4P/c1-14(2,3)12-8-11(10-21(18,19)20)9-16(7,13(12)17)15(4,5)6/h8,17H,9-10H2,1-7H3,(H2,18,19,20).
What are the key properties of (3,5-ditert-butyl-4-hydroxy-5-methylcyclohexa-1,3-dien-1-yl)methylphosphonic acid?
(3,5-ditert-butyl-4-hydroxy-5-methylcyclohexa-1,3-dien-1-yl)methylphosphonic acid has a molecular weight of 316.38 g/mol, XLogP of 4.40, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-ditert-butyl-4-hydroxy-5-methylcyclohexa-1,3-dien-1-yl)methylphosphonic acid is sourced from PubChem (CID 141022264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).