propanedial;1,7,7-trimethyl-3-[(4-methylphenyl)methylidene]bicyclo[2.2.1]heptan-2-one

C21H26O3 — CID 161198734

IUPACpropanedial;1,7,7-trimethyl-3-[(4-methylphenyl)methylidene]bicyclo[2.2.1]heptan-2-one
SMILESCc1ccc(C=C2C(=O)C3(C)CCC2C3(C)C)cc1.O=CCC=O
InChIInChI=1S/C18H22O.C3H4O2/c1-12-5-7-13(8-6-12)11-14-15-9-10-18(4,16(14)19)17(15,2)3;4-2-1-3-5/h5-8,11,15H,9-10H2,1-4H3;2-3H,1H2
InChIKeyUURSTRHNCBHFMY-UHFFFAOYSA-N
MW326.44 g/mol
LogP4.18
Rot. Bonds3

About propanedial;1,7,7-trimethyl-3-[(4-methylphenyl)methylidene]bicyclo[2.2.1]heptan-2-one

propanedial;1,7,7-trimethyl-3-[(4-methylphenyl)methylidene]bicyclo[2.2.1]heptan-2-one (PubChem CID 161198734) has the molecular formula C21H26O3 and a molecular weight of 326.44 g/mol. Its IUPAC name is propanedial;1,7,7-trimethyl-3-[(4-methylphenyl)methylidene]bicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Namepropanedial;1,7,7-trimethyl-3-[(4-methylphenyl)methylidene]bicyclo[2.2.1]heptan-2-one
PubChem CID161198734
Molecular FormulaC21H26O3
Molecular Weight326.44 g/mol
Exact Mass326.19
IUPAC Namepropanedial;1,7,7-trimethyl-3-[(4-methylphenyl)methylidene]bicyclo[2.2.1]heptan-2-one
SMILESCc1ccc(C=C2C(=O)C3(C)CCC2C3(C)C)cc1.O=CCC=O
InChIInChI=1S/C18H22O.C3H4O2/c1-12-5-7-13(8-6-12)11-14-15-9-10-18(4,16(14)19)17(15,2)3;4-2-1-3-5/h5-8,11,15H,9-10H2,1-4H3;2-3H,1H2
InChIKeyUURSTRHNCBHFMY-UHFFFAOYSA-N
XLogP4.18
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'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
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
(3E)-1-ethyl-7,7-dimethyl-3-[(4-methylphenyl)methylidene]bicyclo[2.2.1]heptan-2-one
CID 118477603
(1S,3Z,4R)-3-[[4-(bromomethyl)phenyl]methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 143433300
trimethyl-[4-[(Z)-[(1R,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]methyl]phenyl]azanium
CID 50935404
1,7,7-trimethyl-3-[[4-[4-[4-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]phenoxy]butoxy]phenyl]methylidene]bicyclo[2.2.1]heptan-2-one
CID 54502070
3-[(4-acetylphenyl)methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 54511722
(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
(3Z)-3-benzylidene-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one;N,N-dimethylmethanamine
CID 70538112
1,7,7-trimethyl-3-[(2,3,5,6-tetradeuterio-4-methylphenyl)methylidene]bicyclo[2.2.1]heptan-2-one
CID 131869428
4-[(E)-(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]benzenesulfonic acid
CID 15349051
3-[[4-(2-hydroxyethoxy)phenyl]methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 54451397

Frequently Asked Questions

What is the IUPAC name of propanedial;1,7,7-trimethyl-3-[(4-methylphenyl)methylidene]bicyclo[2.2.1]heptan-2-one?
The IUPAC name of propanedial;1,7,7-trimethyl-3-[(4-methylphenyl)methylidene]bicyclo[2.2.1]heptan-2-one (CID 161198734) is propanedial;1,7,7-trimethyl-3-[(4-methylphenyl)methylidene]bicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for propanedial;1,7,7-trimethyl-3-[(4-methylphenyl)methylidene]bicyclo[2.2.1]heptan-2-one?
The canonical SMILES for propanedial;1,7,7-trimethyl-3-[(4-methylphenyl)methylidene]bicyclo[2.2.1]heptan-2-one is Cc1ccc(C=C2C(=O)C3(C)CCC2C3(C)C)cc1.O=CCC=O.
What is the InChIKey of propanedial;1,7,7-trimethyl-3-[(4-methylphenyl)methylidene]bicyclo[2.2.1]heptan-2-one?
The InChIKey is UURSTRHNCBHFMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O.C3H4O2/c1-12-5-7-13(8-6-12)11-14-15-9-10-18(4,16(14)19)17(15,2)3;4-2-1-3-5/h5-8,11,15H,9-10H2,1-4H3;2-3H,1H2.
What are the key properties of propanedial;1,7,7-trimethyl-3-[(4-methylphenyl)methylidene]bicyclo[2.2.1]heptan-2-one?
propanedial;1,7,7-trimethyl-3-[(4-methylphenyl)methylidene]bicyclo[2.2.1]heptan-2-one has a molecular weight of 326.44 g/mol, XLogP of 4.18, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propanedial;1,7,7-trimethyl-3-[(4-methylphenyl)methylidene]bicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 161198734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).