(1S,3E,4S)-3-ethylidenebicyclo[2.2.1]heptan-2-one

C9H12O — CID 98512036

IUPAC(1S,3E,4S)-3-ethylidenebicyclo[2.2.1]heptan-2-one
SMILESC/C=C1/C(=O)[C@H]2CC[C@H]1C2
InChIInChI=1S/C9H12O/c1-2-8-6-3-4-7(5-6)9(8)10/h2,6-7H,3-5H2,1H3/b8-2+/t6-,7-/m0/s1
InChIKeyZHHJQKIMUOHWGL-KYSYUFFASA-N
MW136.19 g/mol
LogP1.93
Rot. Bonds

About (1S,3E,4S)-3-ethylidenebicyclo[2.2.1]heptan-2-one

(1S,3E,4S)-3-ethylidenebicyclo[2.2.1]heptan-2-one (PubChem CID 98512036) has the molecular formula C9H12O and a molecular weight of 136.19 g/mol. Its IUPAC name is (1S,3E,4S)-3-ethylidenebicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Name(1S,3E,4S)-3-ethylidenebicyclo[2.2.1]heptan-2-one
PubChem CID98512036
Molecular FormulaC9H12O
Molecular Weight136.19 g/mol
Exact Mass136.09
IUPAC Name(1S,3E,4S)-3-ethylidenebicyclo[2.2.1]heptan-2-one
SMILESC/C=C1/C(=O)[C@H]2CC[C@H]1C2
InChIInChI=1S/C9H12O/c1-2-8-6-3-4-7(5-6)9(8)10/h2,6-7H,3-5H2,1H3/b8-2+/t6-,7-/m0/s1
InChIKeyZHHJQKIMUOHWGL-KYSYUFFASA-N
XLogP1.93
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.19
LogP ≤ 51.93
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

tricyclo[8.2.1.14,7]tetradecane-5,6,11,12-tetrone
CID 139469180
(1S,4R)-bicyclo[2.2.1]heptane-2,3-dione
CID 68535573
tricyclo[9.2.1.14,7]pentadecane-5,6,12,13-tetrone
CID 155116648
(3Z)-3-[(4-bromo-2-methoxyphenyl)methylidene]bicyclo[2.2.1]heptan-2-one
CID 118610840
(3Z)-3-(hydroxymethylidene)bicyclo[2.2.2]octan-2-one
CID 70459195
2,3-bis(methoxymethylidene)bicyclo[2.2.1]heptane
CID 71331111
tricyclo[6.2.1.02,7]undec-2(7)-ene-3,6-dione
CID 13070254
(3E)-3-[(3Z,5E)-2-methyl-5-[(E)-(3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]octa-3,5-dienylidene]bicyclo[2.2.1]heptan-2-one
CID 142147868
(1S,5R)-2-azabicyclo[3.2.1]octane-3,4-dione
CID 155668799
bicyclo[3.3.1]nonane-2,3,4-trione
CID 91546154
2-ethylidene-3-methyl-6-propan-2-ylcyclohexan-1-one
CID 72637375
(3aR,4E,7aR)-4-ethylidene-2,3,3a,6,7,7a-hexahydro-1H-inden-5-one
CID 10964857

Frequently Asked Questions

What is the IUPAC name of (1S,3E,4S)-3-ethylidenebicyclo[2.2.1]heptan-2-one?
The IUPAC name of (1S,3E,4S)-3-ethylidenebicyclo[2.2.1]heptan-2-one (CID 98512036) is (1S,3E,4S)-3-ethylidenebicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for (1S,3E,4S)-3-ethylidenebicyclo[2.2.1]heptan-2-one?
The canonical SMILES for (1S,3E,4S)-3-ethylidenebicyclo[2.2.1]heptan-2-one is C/C=C1/C(=O)[C@H]2CC[C@H]1C2.
What is the InChIKey of (1S,3E,4S)-3-ethylidenebicyclo[2.2.1]heptan-2-one?
The InChIKey is ZHHJQKIMUOHWGL-KYSYUFFASA-N. The full InChI is InChI=1S/C9H12O/c1-2-8-6-3-4-7(5-6)9(8)10/h2,6-7H,3-5H2,1H3/b8-2+/t6-,7-/m0/s1.
What are the key properties of (1S,3E,4S)-3-ethylidenebicyclo[2.2.1]heptan-2-one?
(1S,3E,4S)-3-ethylidenebicyclo[2.2.1]heptan-2-one has a molecular weight of 136.19 g/mol, XLogP of 1.93, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3E,4S)-3-ethylidenebicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 98512036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).