2,3-bis(4-tert-butyl-2,6-dimethylphenyl)cycloprop-2-en-1-one

C27H34O — CID 164518953

IUPAC2,3-bis(4-tert-butyl-2,6-dimethylphenyl)cycloprop-2-en-1-one
SMILESCc1cc(C(C)(C)C)cc(C)c1-c1c(-c2c(C)cc(C(C)(C)C)cc2C)c1=O
InChIInChI=1S/C27H34O/c1-15-11-19(26(5,6)7)12-16(2)21(15)23-24(25(23)28)22-17(3)13-20(14-18(22)4)27(8,9)10/h11-14H,1-10H3
InChIKeyODESIOKZCSGPRO-UHFFFAOYSA-N
MW374.57 g/mol
LogP7.09
Rot. Bonds2

About 2,3-bis(4-tert-butyl-2,6-dimethylphenyl)cycloprop-2-en-1-one

2,3-bis(4-tert-butyl-2,6-dimethylphenyl)cycloprop-2-en-1-one (PubChem CID 164518953) has the molecular formula C27H34O and a molecular weight of 374.57 g/mol. Its IUPAC name is 2,3-bis(4-tert-butyl-2,6-dimethylphenyl)cycloprop-2-en-1-one.

Molecular Properties

Compound Name2,3-bis(4-tert-butyl-2,6-dimethylphenyl)cycloprop-2-en-1-one
PubChem CID164518953
Molecular FormulaC27H34O
Molecular Weight374.57 g/mol
Exact Mass374.26
IUPAC Name2,3-bis(4-tert-butyl-2,6-dimethylphenyl)cycloprop-2-en-1-one
SMILESCc1cc(C(C)(C)C)cc(C)c1-c1c(-c2c(C)cc(C(C)(C)C)cc2C)c1=O
InChIInChI=1S/C27H34O/c1-15-11-19(26(5,6)7)12-16(2)21(15)23-24(25(23)28)22-17(3)13-20(14-18(22)4)27(8,9)10/h11-14H,1-10H3
InChIKeyODESIOKZCSGPRO-UHFFFAOYSA-N
XLogP7.09
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.57
LogP ≤ 57.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

4-tert-butyl-2,6-dimethylbenzenesulfonyl chloride
CID 3868506
6,13-ditert-butyl-15,16-dimethyltricyclo[9.3.1.14,8]hexadeca-1(14),4,6,8(16),11(15),12-hexaene-2,3,9,10-tetrone
CID 100972739
CID 174111070
CID 174111070
terbium;bis(1,3,5-tritert-butylbenzene)
CID 134902614
methyl 4-tert-butyl-2,6-dimethylbenzenesulfonate
CID 139246291
[4-tert-butyl-2,6-bis(2,4,6-trimethylphenyl)phenyl]phosphane
CID 134984575
4-tert-butyl-2,6-dimethylbenzenesulfinate
CID 123340986
5-(4-tert-butyl-2,6-dimethylphenyl)-3-methyl-1,2-oxazole
CID 116868950
ethane;methane;1,3,5-tritert-butylbenzene
CID 144683024
5-tert-butyl-1,3-dimethyl-2-(trifluoromethyl)benzene
CID 116964832
1-tert-butyl-3,5-dichlorobenzene
CID 23557572
2-(4-tert-butyl-2,6-dimethylphenyl)-4,5-dihydro-1H-imidazole
CID 73011052

Frequently Asked Questions

What is the IUPAC name of 2,3-bis(4-tert-butyl-2,6-dimethylphenyl)cycloprop-2-en-1-one?
The IUPAC name of 2,3-bis(4-tert-butyl-2,6-dimethylphenyl)cycloprop-2-en-1-one (CID 164518953) is 2,3-bis(4-tert-butyl-2,6-dimethylphenyl)cycloprop-2-en-1-one.
What is the SMILES notation for 2,3-bis(4-tert-butyl-2,6-dimethylphenyl)cycloprop-2-en-1-one?
The canonical SMILES for 2,3-bis(4-tert-butyl-2,6-dimethylphenyl)cycloprop-2-en-1-one is Cc1cc(C(C)(C)C)cc(C)c1-c1c(-c2c(C)cc(C(C)(C)C)cc2C)c1=O.
What is the InChIKey of 2,3-bis(4-tert-butyl-2,6-dimethylphenyl)cycloprop-2-en-1-one?
The InChIKey is ODESIOKZCSGPRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34O/c1-15-11-19(26(5,6)7)12-16(2)21(15)23-24(25(23)28)22-17(3)13-20(14-18(22)4)27(8,9)10/h11-14H,1-10H3.
What are the key properties of 2,3-bis(4-tert-butyl-2,6-dimethylphenyl)cycloprop-2-en-1-one?
2,3-bis(4-tert-butyl-2,6-dimethylphenyl)cycloprop-2-en-1-one has a molecular weight of 374.57 g/mol, XLogP of 7.09, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis(4-tert-butyl-2,6-dimethylphenyl)cycloprop-2-en-1-one is sourced from PubChem (CID 164518953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).