2,6-ditert-butyl-4-methyl-6-prop-2-enylcyclohexa-2,4-dien-1-one

C18H28O — CID 135068471

IUPAC2,6-ditert-butyl-4-methyl-6-prop-2-enylcyclohexa-2,4-dien-1-one
SMILESC=CCC1(C(C)(C)C)C=C(C)C=C(C(C)(C)C)C1=O
InChIInChI=1S/C18H28O/c1-9-10-18(17(6,7)8)12-13(2)11-14(15(18)19)16(3,4)5/h9,11-12H,1,10H2,2-8H3
InChIKeyKJSQZKYBNNTNLX-UHFFFAOYSA-N
MW260.42 g/mol
LogP5.10
Rot. Bonds2

About 2,6-ditert-butyl-4-methyl-6-prop-2-enylcyclohexa-2,4-dien-1-one

2,6-ditert-butyl-4-methyl-6-prop-2-enylcyclohexa-2,4-dien-1-one (PubChem CID 135068471) has the molecular formula C18H28O and a molecular weight of 260.42 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-methyl-6-prop-2-enylcyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name2,6-ditert-butyl-4-methyl-6-prop-2-enylcyclohexa-2,4-dien-1-one
PubChem CID135068471
Molecular FormulaC18H28O
Molecular Weight260.42 g/mol
Exact Mass260.21
IUPAC Name2,6-ditert-butyl-4-methyl-6-prop-2-enylcyclohexa-2,4-dien-1-one
SMILESC=CCC1(C(C)(C)C)C=C(C)C=C(C(C)(C)C)C1=O
InChIInChI=1S/C18H28O/c1-9-10-18(17(6,7)8)12-13(2)11-14(15(18)19)16(3,4)5/h9,11-12H,1,10H2,2-8H3
InChIKeyKJSQZKYBNNTNLX-UHFFFAOYSA-N
XLogP5.10
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500260.42
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2,6-ditert-butyl-4,6-dichlorocyclohexa-2,4-dien-1-one
CID 3761002
2,4,6-tritert-butyl-6-(1,3,5-tritert-butyl-4-oxocyclohexa-2,5-dien-1-yl)peroxycyclohexa-2,4-dien-1-one
CID 10370429
(2S,5R)-2-tert-butyl-5-methyl-5-prop-2-enyl-1,3-dioxolan-4-one
CID 11030787
5,7-dimethyl-1-oxaspiro[2.5]octa-5,7-dien-4-one
CID 101200926
6-methyl-6-prop-2-enylcyclohex-2-en-1-one
CID 13024680
(4S)-1-tert-butyl-2-oxo-4-phenyl-3-prop-2-enylazetidine-3-carbonitrile
CID 171976218
(7S)-7-methyl-7-prop-2-enylcyclohept-2-en-1-one
CID 130643883
6,7a-ditert-butyl-3-(4-chlorophenyl)-3aH-1,2-benzoxazole-4,7-dione
CID 13228206
2',6'-ditert-butyl-6-chloro-2-ethenylspiro[2,4-dihydro-1,4-benzoxazine-3,4'-cyclohexa-2,5-diene]-1'-one
CID 2864556
5-ethenyl-1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 59723669
5-[amino(ethoxy)phosphoryl]-5-tert-butyl-1,3-dimethylcyclohexa-1,3-diene
CID 142733319
(5aR,8aS)-2-methoxy-7-methyl-5a-prop-2-enyl-8a,9-dihydro-8H-cyclopenta[g]quinolin-5-one
CID 122388510

Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-4-methyl-6-prop-2-enylcyclohexa-2,4-dien-1-one?
The IUPAC name of 2,6-ditert-butyl-4-methyl-6-prop-2-enylcyclohexa-2,4-dien-1-one (CID 135068471) is 2,6-ditert-butyl-4-methyl-6-prop-2-enylcyclohexa-2,4-dien-1-one.
What is the SMILES notation for 2,6-ditert-butyl-4-methyl-6-prop-2-enylcyclohexa-2,4-dien-1-one?
The canonical SMILES for 2,6-ditert-butyl-4-methyl-6-prop-2-enylcyclohexa-2,4-dien-1-one is C=CCC1(C(C)(C)C)C=C(C)C=C(C(C)(C)C)C1=O.
What is the InChIKey of 2,6-ditert-butyl-4-methyl-6-prop-2-enylcyclohexa-2,4-dien-1-one?
The InChIKey is KJSQZKYBNNTNLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O/c1-9-10-18(17(6,7)8)12-13(2)11-14(15(18)19)16(3,4)5/h9,11-12H,1,10H2,2-8H3.
What are the key properties of 2,6-ditert-butyl-4-methyl-6-prop-2-enylcyclohexa-2,4-dien-1-one?
2,6-ditert-butyl-4-methyl-6-prop-2-enylcyclohexa-2,4-dien-1-one has a molecular weight of 260.42 g/mol, XLogP of 5.10, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditert-butyl-4-methyl-6-prop-2-enylcyclohexa-2,4-dien-1-one is sourced from PubChem (CID 135068471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).