5,6-ditert-butyl-5-hydroxycyclohexa-1,3-diene-1-carbaldehyde

C15H24O2 — CID 87526646

IUPAC5,6-ditert-butyl-5-hydroxycyclohexa-1,3-diene-1-carbaldehyde
SMILESCC(C)(C)C1C(C=O)=CC=CC1(O)C(C)(C)C
InChIInChI=1S/C15H24O2/c1-13(2,3)12-11(10-16)8-7-9-15(12,17)14(4,5)6/h7-10,12,17H,1-6H3
InChIKeyIJZTVPMKVAYQDF-UHFFFAOYSA-N
MW236.35 g/mol
LogP3.12
Rot. Bonds1

About 5,6-ditert-butyl-5-hydroxycyclohexa-1,3-diene-1-carbaldehyde

5,6-ditert-butyl-5-hydroxycyclohexa-1,3-diene-1-carbaldehyde (PubChem CID 87526646) has the molecular formula C15H24O2 and a molecular weight of 236.35 g/mol. Its IUPAC name is 5,6-ditert-butyl-5-hydroxycyclohexa-1,3-diene-1-carbaldehyde.

Molecular Properties

Compound Name5,6-ditert-butyl-5-hydroxycyclohexa-1,3-diene-1-carbaldehyde
PubChem CID87526646
Molecular FormulaC15H24O2
Molecular Weight236.35 g/mol
Exact Mass236.18
IUPAC Name5,6-ditert-butyl-5-hydroxycyclohexa-1,3-diene-1-carbaldehyde
SMILESCC(C)(C)C1C(C=O)=CC=CC1(O)C(C)(C)C
InChIInChI=1S/C15H24O2/c1-13(2,3)12-11(10-16)8-7-9-15(12,17)14(4,5)6/h7-10,12,17H,1-6H3
InChIKeyIJZTVPMKVAYQDF-UHFFFAOYSA-N
XLogP3.12
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.35
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,6-ditert-butyl-5-hydroxycyclohexa-1,3-diene-1-carbaldehyde?
The IUPAC name of 5,6-ditert-butyl-5-hydroxycyclohexa-1,3-diene-1-carbaldehyde (CID 87526646) is 5,6-ditert-butyl-5-hydroxycyclohexa-1,3-diene-1-carbaldehyde.
What is the SMILES notation for 5,6-ditert-butyl-5-hydroxycyclohexa-1,3-diene-1-carbaldehyde?
The canonical SMILES for 5,6-ditert-butyl-5-hydroxycyclohexa-1,3-diene-1-carbaldehyde is CC(C)(C)C1C(C=O)=CC=CC1(O)C(C)(C)C.
What is the InChIKey of 5,6-ditert-butyl-5-hydroxycyclohexa-1,3-diene-1-carbaldehyde?
The InChIKey is IJZTVPMKVAYQDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O2/c1-13(2,3)12-11(10-16)8-7-9-15(12,17)14(4,5)6/h7-10,12,17H,1-6H3.
What are the key properties of 5,6-ditert-butyl-5-hydroxycyclohexa-1,3-diene-1-carbaldehyde?
5,6-ditert-butyl-5-hydroxycyclohexa-1,3-diene-1-carbaldehyde has a molecular weight of 236.35 g/mol, XLogP of 3.12, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-ditert-butyl-5-hydroxycyclohexa-1,3-diene-1-carbaldehyde is sourced from PubChem (CID 87526646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).