2,4,6-tritert-butyl-4-methoxycyclohexa-2,5-dien-1-one

C19H32O2 — CID 10108409

IUPAC2,4,6-tritert-butyl-4-methoxycyclohexa-2,5-dien-1-one
SMILESCOC1(C(C)(C)C)C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C1
InChIInChI=1S/C19H32O2/c1-16(2,3)13-11-19(21-10,18(7,8)9)12-14(15(13)20)17(4,5)6/h11-12H,1-10H3
InChIKeyNNMLIGNGJQXYKN-UHFFFAOYSA-N
MW292.46 g/mol
LogP4.95
Rot. Bonds1

About 2,4,6-tritert-butyl-4-methoxycyclohexa-2,5-dien-1-one

2,4,6-tritert-butyl-4-methoxycyclohexa-2,5-dien-1-one (PubChem CID 10108409) has the molecular formula C19H32O2 and a molecular weight of 292.46 g/mol. Its IUPAC name is 2,4,6-tritert-butyl-4-methoxycyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name2,4,6-tritert-butyl-4-methoxycyclohexa-2,5-dien-1-one
PubChem CID10108409
Molecular FormulaC19H32O2
Molecular Weight292.46 g/mol
Exact Mass292.24
IUPAC Name2,4,6-tritert-butyl-4-methoxycyclohexa-2,5-dien-1-one
SMILESCOC1(C(C)(C)C)C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C1
InChIInChI=1S/C19H32O2/c1-16(2,3)13-11-19(21-10,18(7,8)9)12-14(15(13)20)17(4,5)6/h11-12H,1-10H3
InChIKeyNNMLIGNGJQXYKN-UHFFFAOYSA-N
XLogP4.95
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.46
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,4,6-tritert-butyl-4-methoxycyclohexa-2,5-dien-1-one?
The IUPAC name of 2,4,6-tritert-butyl-4-methoxycyclohexa-2,5-dien-1-one (CID 10108409) is 2,4,6-tritert-butyl-4-methoxycyclohexa-2,5-dien-1-one.
What is the SMILES notation for 2,4,6-tritert-butyl-4-methoxycyclohexa-2,5-dien-1-one?
The canonical SMILES for 2,4,6-tritert-butyl-4-methoxycyclohexa-2,5-dien-1-one is COC1(C(C)(C)C)C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C1.
What is the InChIKey of 2,4,6-tritert-butyl-4-methoxycyclohexa-2,5-dien-1-one?
The InChIKey is NNMLIGNGJQXYKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32O2/c1-16(2,3)13-11-19(21-10,18(7,8)9)12-14(15(13)20)17(4,5)6/h11-12H,1-10H3.
What are the key properties of 2,4,6-tritert-butyl-4-methoxycyclohexa-2,5-dien-1-one?
2,4,6-tritert-butyl-4-methoxycyclohexa-2,5-dien-1-one has a molecular weight of 292.46 g/mol, XLogP of 4.95, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-tritert-butyl-4-methoxycyclohexa-2,5-dien-1-one is sourced from PubChem (CID 10108409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).