2,4-ditert-butyl-6,6-dimethoxycyclohexa-2,4-dien-1-one

C16H26O3 — CID 13441610

IUPAC2,4-ditert-butyl-6,6-dimethoxycyclohexa-2,4-dien-1-one
SMILESCOC1(OC)C=C(C(C)(C)C)C=C(C(C)(C)C)C1=O
InChIInChI=1S/C16H26O3/c1-14(2,3)11-9-12(15(4,5)6)13(17)16(10-11,18-7)19-8/h9-10H,1-8H3
InChIKeySKXFBFJFRFHXAJ-UHFFFAOYSA-N
MW266.38 g/mol
LogP3.50
Rot. Bonds2

About 2,4-ditert-butyl-6,6-dimethoxycyclohexa-2,4-dien-1-one

2,4-ditert-butyl-6,6-dimethoxycyclohexa-2,4-dien-1-one (PubChem CID 13441610) has the molecular formula C16H26O3 and a molecular weight of 266.38 g/mol. Its IUPAC name is 2,4-ditert-butyl-6,6-dimethoxycyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name2,4-ditert-butyl-6,6-dimethoxycyclohexa-2,4-dien-1-one
PubChem CID13441610
Molecular FormulaC16H26O3
Molecular Weight266.38 g/mol
Exact Mass266.19
IUPAC Name2,4-ditert-butyl-6,6-dimethoxycyclohexa-2,4-dien-1-one
SMILESCOC1(OC)C=C(C(C)(C)C)C=C(C(C)(C)C)C1=O
InChIInChI=1S/C16H26O3/c1-14(2,3)11-9-12(15(4,5)6)13(17)16(10-11,18-7)19-8/h9-10H,1-8H3
InChIKeySKXFBFJFRFHXAJ-UHFFFAOYSA-N
XLogP3.50
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.38
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,4-ditert-butyl-6,6-dimethoxycyclohexa-2,4-dien-1-one?
The IUPAC name of 2,4-ditert-butyl-6,6-dimethoxycyclohexa-2,4-dien-1-one (CID 13441610) is 2,4-ditert-butyl-6,6-dimethoxycyclohexa-2,4-dien-1-one.
What is the SMILES notation for 2,4-ditert-butyl-6,6-dimethoxycyclohexa-2,4-dien-1-one?
The canonical SMILES for 2,4-ditert-butyl-6,6-dimethoxycyclohexa-2,4-dien-1-one is COC1(OC)C=C(C(C)(C)C)C=C(C(C)(C)C)C1=O.
What is the InChIKey of 2,4-ditert-butyl-6,6-dimethoxycyclohexa-2,4-dien-1-one?
The InChIKey is SKXFBFJFRFHXAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O3/c1-14(2,3)11-9-12(15(4,5)6)13(17)16(10-11,18-7)19-8/h9-10H,1-8H3.
What are the key properties of 2,4-ditert-butyl-6,6-dimethoxycyclohexa-2,4-dien-1-one?
2,4-ditert-butyl-6,6-dimethoxycyclohexa-2,4-dien-1-one has a molecular weight of 266.38 g/mol, XLogP of 3.50, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-ditert-butyl-6,6-dimethoxycyclohexa-2,4-dien-1-one is sourced from PubChem (CID 13441610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).