(1R,3E,4S)-1,7,7-trimethyl-3-propylidenebicyclo[2.2.1]heptan-2-one

C13H20O — CID 7159050

IUPAC(1R,3E,4S)-1,7,7-trimethyl-3-propylidenebicyclo[2.2.1]heptan-2-one
SMILESCC/C=C1/C(=O)[C@]2(C)CC[C@H]1C2(C)C
InChIInChI=1S/C13H20O/c1-5-6-9-10-7-8-13(4,11(9)14)12(10,2)3/h6,10H,5,7-8H2,1-4H3/b9-6+/t10-,13+/m1/s1
InChIKeyFFPUXAKQEIEKNL-PJAXITNISA-N
MW192.30 g/mol
LogP3.35
Rot. Bonds1

About (1R,3E,4S)-1,7,7-trimethyl-3-propylidenebicyclo[2.2.1]heptan-2-one

(1R,3E,4S)-1,7,7-trimethyl-3-propylidenebicyclo[2.2.1]heptan-2-one (PubChem CID 7159050) has the molecular formula C13H20O and a molecular weight of 192.30 g/mol. Its IUPAC name is (1R,3E,4S)-1,7,7-trimethyl-3-propylidenebicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Name(1R,3E,4S)-1,7,7-trimethyl-3-propylidenebicyclo[2.2.1]heptan-2-one
PubChem CID7159050
Molecular FormulaC13H20O
Molecular Weight192.30 g/mol
Exact Mass192.15
IUPAC Name(1R,3E,4S)-1,7,7-trimethyl-3-propylidenebicyclo[2.2.1]heptan-2-one
SMILESCC/C=C1/C(=O)[C@]2(C)CC[C@H]1C2(C)C
InChIInChI=1S/C13H20O/c1-5-6-9-10-7-8-13(4,11(9)14)12(10,2)3/h6,10H,5,7-8H2,1-4H3/b9-6+/t10-,13+/m1/s1
InChIKeyFFPUXAKQEIEKNL-PJAXITNISA-N
XLogP3.35
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.30
LogP ≤ 53.35
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

(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
(1R,3Z,4R)-3-butylidene-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 98103201
(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
(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
(1R,3E,4R)-1,7,7-trimethyl-3-(4-methylpentylidene)bicyclo[2.2.1]heptan-2-one
CID 23310151
(1S,3E,4S)-3-(hydroxymethylidene)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 98129061
(1S,3Z,4S)-3-(aminomethylidene)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 98102644
(3Z)-1,7,7-trimethyl-3-(2-phenylethylidene)bicyclo[2.2.1]heptan-2-one
CID 22524736
(3Z)-1,7,7-trimethyl-3-[[(Z)-(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]sulfanylmethylidene]bicyclo[2.2.1]heptan-2-one
CID 5473319
(3Z)-3-(2,2-dimethylpropylidene)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 59915106
(2Z)-N,N-diethyl-2-[(1S,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]acetamide
CID 51521314

Frequently Asked Questions

What is the IUPAC name of (1R,3E,4S)-1,7,7-trimethyl-3-propylidenebicyclo[2.2.1]heptan-2-one?
The IUPAC name of (1R,3E,4S)-1,7,7-trimethyl-3-propylidenebicyclo[2.2.1]heptan-2-one (CID 7159050) is (1R,3E,4S)-1,7,7-trimethyl-3-propylidenebicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for (1R,3E,4S)-1,7,7-trimethyl-3-propylidenebicyclo[2.2.1]heptan-2-one?
The canonical SMILES for (1R,3E,4S)-1,7,7-trimethyl-3-propylidenebicyclo[2.2.1]heptan-2-one is CC/C=C1/C(=O)[C@]2(C)CC[C@H]1C2(C)C.
What is the InChIKey of (1R,3E,4S)-1,7,7-trimethyl-3-propylidenebicyclo[2.2.1]heptan-2-one?
The InChIKey is FFPUXAKQEIEKNL-PJAXITNISA-N. The full InChI is InChI=1S/C13H20O/c1-5-6-9-10-7-8-13(4,11(9)14)12(10,2)3/h6,10H,5,7-8H2,1-4H3/b9-6+/t10-,13+/m1/s1.
What are the key properties of (1R,3E,4S)-1,7,7-trimethyl-3-propylidenebicyclo[2.2.1]heptan-2-one?
(1R,3E,4S)-1,7,7-trimethyl-3-propylidenebicyclo[2.2.1]heptan-2-one has a molecular weight of 192.30 g/mol, XLogP of 3.35, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3E,4S)-1,7,7-trimethyl-3-propylidenebicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 7159050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).