benzene;bis(1,7,7-trimethyl-3-methylidenebicyclo[2.2.1]heptan-2-one)

C28H38O2 — CID 159226185

IUPACbenzene;bis(1,7,7-trimethyl-3-methylidenebicyclo[2.2.1]heptan-2-one)
SMILESC=C1C(=O)C2(C)CCC1C2(C)C.C=C1C(=O)C2(C)CCC1C2(C)C.c1ccccc1
InChIInChI=1S/2C11H16O.C6H6/c2*1-7-8-5-6-11(4,9(7)12)10(8,2)3;1-2-4-6-5-3-1/h2*8H,1,5-6H2,2-4H3;1-6H
InChIKeyKSHVQIQKBNZTTR-UHFFFAOYSA-N
MW406.61 g/mol
LogP6.82
Rot. Bonds

About benzene;bis(1,7,7-trimethyl-3-methylidenebicyclo[2.2.1]heptan-2-one)

benzene;bis(1,7,7-trimethyl-3-methylidenebicyclo[2.2.1]heptan-2-one) (PubChem CID 159226185) has the molecular formula C28H38O2 and a molecular weight of 406.61 g/mol. Its IUPAC name is benzene;bis(1,7,7-trimethyl-3-methylidenebicyclo[2.2.1]heptan-2-one).

Molecular Properties

Compound Namebenzene;bis(1,7,7-trimethyl-3-methylidenebicyclo[2.2.1]heptan-2-one)
PubChem CID159226185
Molecular FormulaC28H38O2
Molecular Weight406.61 g/mol
Exact Mass406.29
IUPAC Namebenzene;bis(1,7,7-trimethyl-3-methylidenebicyclo[2.2.1]heptan-2-one)
SMILESC=C1C(=O)C2(C)CCC1C2(C)C.C=C1C(=O)C2(C)CCC1C2(C)C.c1ccccc1
InChIInChI=1S/2C11H16O.C6H6/c2*1-7-8-5-6-11(4,9(7)12)10(8,2)3;1-2-4-6-5-3-1/h2*8H,1,5-6H2,2-4H3;1-6H
InChIKeyKSHVQIQKBNZTTR-UHFFFAOYSA-N
XLogP6.82
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.61
LogP ≤ 56.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(1R,4S)-1,7,7-trimethyl-2,3-dimethylidenebicyclo[2.2.1]heptane
CID 101254868
1,7,7-trimethyl-3-phenyliminobicyclo[2.2.1]heptan-2-one
CID 611586
1,8,8-trimethylbicyclo[3.2.1]octane-2,3,4-trione
CID 13087895
(1R,3Z,4R)-1,7,7-trimethyl-3-[(2Z)-2-[(1S,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]ethylidene]bicyclo[2.2.1]heptan-2-one
CID 98103030
(1R,3Z,4S)-1,7,7-trimethyl-3-[(3Z)-3-[(1R,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]propylidene]bicyclo[2.2.1]heptan-2-one
CID 93474253
(2Z)-2-hydroxy-2-[(1R,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]acetic acid
CID 7140318
(3E)-3-ethylidene-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 59931498
(1S,3Z,4R)-3-ethylidene-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 7158988
(3E)-3-(diphenylhydrazinylidene)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 102191438
(3Z)-3-benzylidene-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one;N,N-dimethylmethanamine
CID 70538112
(3Z)-1,7,7-trimethyl-3-(2-phenylethylidene)bicyclo[2.2.1]heptan-2-one
CID 22524736
(2E)-2-(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)acetic acid
CID 6382165

Frequently Asked Questions

What is the IUPAC name of benzene;bis(1,7,7-trimethyl-3-methylidenebicyclo[2.2.1]heptan-2-one)?
The IUPAC name of benzene;bis(1,7,7-trimethyl-3-methylidenebicyclo[2.2.1]heptan-2-one) (CID 159226185) is benzene;bis(1,7,7-trimethyl-3-methylidenebicyclo[2.2.1]heptan-2-one).
What is the SMILES notation for benzene;bis(1,7,7-trimethyl-3-methylidenebicyclo[2.2.1]heptan-2-one)?
The canonical SMILES for benzene;bis(1,7,7-trimethyl-3-methylidenebicyclo[2.2.1]heptan-2-one) is C=C1C(=O)C2(C)CCC1C2(C)C.C=C1C(=O)C2(C)CCC1C2(C)C.c1ccccc1.
What is the InChIKey of benzene;bis(1,7,7-trimethyl-3-methylidenebicyclo[2.2.1]heptan-2-one)?
The InChIKey is KSHVQIQKBNZTTR-UHFFFAOYSA-N. The full InChI is InChI=1S/2C11H16O.C6H6/c2*1-7-8-5-6-11(4,9(7)12)10(8,2)3;1-2-4-6-5-3-1/h2*8H,1,5-6H2,2-4H3;1-6H.
What are the key properties of benzene;bis(1,7,7-trimethyl-3-methylidenebicyclo[2.2.1]heptan-2-one)?
benzene;bis(1,7,7-trimethyl-3-methylidenebicyclo[2.2.1]heptan-2-one) has a molecular weight of 406.61 g/mol, XLogP of 6.82, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;bis(1,7,7-trimethyl-3-methylidenebicyclo[2.2.1]heptan-2-one) is sourced from PubChem (CID 159226185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).