(3E)-1-ethyl-7,7-dimethyl-3-[(4-methylphenyl)methylidene]bicyclo[2.2.1]heptan-2-one

C19H24O — CID 118477603

IUPAC(3E)-1-ethyl-7,7-dimethyl-3-[(4-methylphenyl)methylidene]bicyclo[2.2.1]heptan-2-one
SMILESCCC12CCC(/C(=C\c3ccc(C)cc3)C1=O)C2(C)C
InChIInChI=1S/C19H24O/c1-5-19-11-10-16(18(19,3)4)15(17(19)20)12-14-8-6-13(2)7-9-14/h6-9,12,16H,5,10-11H2,1-4H3/b15-12+
InChIKeyBGPXJQWOFKNWTO-NTCAYCPXSA-N
MW268.40 g/mol
LogP4.79
Rot. Bonds2

About (3E)-1-ethyl-7,7-dimethyl-3-[(4-methylphenyl)methylidene]bicyclo[2.2.1]heptan-2-one

(3E)-1-ethyl-7,7-dimethyl-3-[(4-methylphenyl)methylidene]bicyclo[2.2.1]heptan-2-one (PubChem CID 118477603) has the molecular formula C19H24O and a molecular weight of 268.40 g/mol. Its IUPAC name is (3E)-1-ethyl-7,7-dimethyl-3-[(4-methylphenyl)methylidene]bicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Name(3E)-1-ethyl-7,7-dimethyl-3-[(4-methylphenyl)methylidene]bicyclo[2.2.1]heptan-2-one
PubChem CID118477603
Molecular FormulaC19H24O
Molecular Weight268.40 g/mol
Exact Mass268.18
IUPAC Name(3E)-1-ethyl-7,7-dimethyl-3-[(4-methylphenyl)methylidene]bicyclo[2.2.1]heptan-2-one
SMILESCCC12CCC(/C(=C\c3ccc(C)cc3)C1=O)C2(C)C
InChIInChI=1S/C19H24O/c1-5-19-11-10-16(18(19,3)4)15(17(19)20)12-14-8-6-13(2)7-9-14/h6-9,12,16H,5,10-11H2,1-4H3/b15-12+
InChIKeyBGPXJQWOFKNWTO-NTCAYCPXSA-N
XLogP4.79
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.40
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(1S,3Z,4S)-1,7,7-trimethyl-3-[(4-methylphenyl)methylidene]bicyclo[2.2.1]heptan-2-one
CID 98044495
[3-[[4-[(E)-[7,7-dimethyl-3-oxo-4-(sulfomethyl)-2-bicyclo[2.2.1]heptanylidene]methyl]phenyl]methylidene]-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid
CID 71478352
propanedial;1,7,7-trimethyl-3-[(4-methylphenyl)methylidene]bicyclo[2.2.1]heptan-2-one
CID 161198734
[3-[deuterio-(4-methylphenyl)methylidene]-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid
CID 57183569
CID 159430806
CID 159430806
bis(2-[bis(2-hydroxyethyl)amino]ethanol);[3-[[4-[[7,7-dimethyl-3-oxo-4-(sulfomethyl)-2-bicyclo[2.2.1]heptanylidene]methyl]phenyl]methylidene]-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid
CID 71587347
1,7,7-trimethylbicyclo[2.2.1]heptan-2-one;(3Z)-1,7,7-trimethyl-3-[(4-methylphenyl)methylidene]bicyclo[2.2.1]heptan-2-one
CID 137456608
[3-[(4-hexadecoxyphenyl)methylidene]-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid
CID 54314702
[(3Z)-3-[[4-[(Z)-[7,7-dimethyl-3-oxo-4-(sulfinooxymethyl)-2-bicyclo[2.2.1]heptanylidene]methyl]phenyl]methylidene]-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid
CID 58789982
trimethyl-[4-[(Z)-[(1R,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]methyl]phenyl]azanium
CID 50935404
(1S,3Z,4R)-3-[[4-(bromomethyl)phenyl]methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 143433300
(3E)-3-[[4-[(E)-(2-ethyl-3,3,4,4-tetramethyl-5-oxocyclopentylidene)methyl]phenyl]methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 145203334

Frequently Asked Questions

What is the IUPAC name of (3E)-1-ethyl-7,7-dimethyl-3-[(4-methylphenyl)methylidene]bicyclo[2.2.1]heptan-2-one?
The IUPAC name of (3E)-1-ethyl-7,7-dimethyl-3-[(4-methylphenyl)methylidene]bicyclo[2.2.1]heptan-2-one (CID 118477603) is (3E)-1-ethyl-7,7-dimethyl-3-[(4-methylphenyl)methylidene]bicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for (3E)-1-ethyl-7,7-dimethyl-3-[(4-methylphenyl)methylidene]bicyclo[2.2.1]heptan-2-one?
The canonical SMILES for (3E)-1-ethyl-7,7-dimethyl-3-[(4-methylphenyl)methylidene]bicyclo[2.2.1]heptan-2-one is CCC12CCC(/C(=C\c3ccc(C)cc3)C1=O)C2(C)C.
What is the InChIKey of (3E)-1-ethyl-7,7-dimethyl-3-[(4-methylphenyl)methylidene]bicyclo[2.2.1]heptan-2-one?
The InChIKey is BGPXJQWOFKNWTO-NTCAYCPXSA-N. The full InChI is InChI=1S/C19H24O/c1-5-19-11-10-16(18(19,3)4)15(17(19)20)12-14-8-6-13(2)7-9-14/h6-9,12,16H,5,10-11H2,1-4H3/b15-12+.
What are the key properties of (3E)-1-ethyl-7,7-dimethyl-3-[(4-methylphenyl)methylidene]bicyclo[2.2.1]heptan-2-one?
(3E)-1-ethyl-7,7-dimethyl-3-[(4-methylphenyl)methylidene]bicyclo[2.2.1]heptan-2-one has a molecular weight of 268.40 g/mol, XLogP of 4.79, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-1-ethyl-7,7-dimethyl-3-[(4-methylphenyl)methylidene]bicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 118477603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).