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

C16H28O2 — CID 142679173

IUPAC2,6-ditert-butyl-6-(hydroxymethyl)-4-methylcyclohexa-1,3-dien-1-ol
SMILESCC1=CC(C(C)(C)C)=C(O)C(CO)(C(C)(C)C)C1
InChIInChI=1S/C16H28O2/c1-11-8-12(14(2,3)4)13(18)16(9-11,10-17)15(5,6)7/h8,17-18H,9-10H2,1-7H3
InChIKeyVXJWWKDOCLAOJR-UHFFFAOYSA-N
MW252.40 g/mol
LogP4.22
Rot. Bonds1

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

2,6-ditert-butyl-6-(hydroxymethyl)-4-methylcyclohexa-1,3-dien-1-ol (PubChem CID 142679173) has the molecular formula C16H28O2 and a molecular weight of 252.40 g/mol. Its IUPAC name is 2,6-ditert-butyl-6-(hydroxymethyl)-4-methylcyclohexa-1,3-dien-1-ol.

Molecular Properties

Compound Name2,6-ditert-butyl-6-(hydroxymethyl)-4-methylcyclohexa-1,3-dien-1-ol
PubChem CID142679173
Molecular FormulaC16H28O2
Molecular Weight252.40 g/mol
Exact Mass252.21
IUPAC Name2,6-ditert-butyl-6-(hydroxymethyl)-4-methylcyclohexa-1,3-dien-1-ol
SMILESCC1=CC(C(C)(C)C)=C(O)C(CO)(C(C)(C)C)C1
InChIInChI=1S/C16H28O2/c1-11-8-12(14(2,3)4)13(18)16(9-11,10-17)15(5,6)7/h8,17-18H,9-10H2,1-7H3
InChIKeyVXJWWKDOCLAOJR-UHFFFAOYSA-N
XLogP4.22
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.40
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-6-(hydroxymethyl)-4-methylcyclohexa-1,3-dien-1-ol?
The IUPAC name of 2,6-ditert-butyl-6-(hydroxymethyl)-4-methylcyclohexa-1,3-dien-1-ol (CID 142679173) is 2,6-ditert-butyl-6-(hydroxymethyl)-4-methylcyclohexa-1,3-dien-1-ol.
What is the SMILES notation for 2,6-ditert-butyl-6-(hydroxymethyl)-4-methylcyclohexa-1,3-dien-1-ol?
The canonical SMILES for 2,6-ditert-butyl-6-(hydroxymethyl)-4-methylcyclohexa-1,3-dien-1-ol is CC1=CC(C(C)(C)C)=C(O)C(CO)(C(C)(C)C)C1.
What is the InChIKey of 2,6-ditert-butyl-6-(hydroxymethyl)-4-methylcyclohexa-1,3-dien-1-ol?
The InChIKey is VXJWWKDOCLAOJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O2/c1-11-8-12(14(2,3)4)13(18)16(9-11,10-17)15(5,6)7/h8,17-18H,9-10H2,1-7H3.
What are the key properties of 2,6-ditert-butyl-6-(hydroxymethyl)-4-methylcyclohexa-1,3-dien-1-ol?
2,6-ditert-butyl-6-(hydroxymethyl)-4-methylcyclohexa-1,3-dien-1-ol has a molecular weight of 252.40 g/mol, XLogP of 4.22, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditert-butyl-6-(hydroxymethyl)-4-methylcyclohexa-1,3-dien-1-ol is sourced from PubChem (CID 142679173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).