(E)-1-(2-bicyclo[2.2.1]heptanyl)-3-ethoxyprop-2-en-1-one

C12H18O2 — CID 165483852

IUPAC(E)-1-(2-bicyclo[2.2.1]heptanyl)-3-ethoxyprop-2-en-1-one
SMILESCCO/C=C/C(=O)C1CC2CCC1C2
InChIInChI=1S/C12H18O2/c1-2-14-6-5-12(13)11-8-9-3-4-10(11)7-9/h5-6,9-11H,2-4,7-8H2,1H3/b6-5+
InChIKeyULUONVZPADHLIP-AATRIKPKSA-N
MW194.27 g/mol
LogP2.54
Rot. Bonds4

About (E)-1-(2-bicyclo[2.2.1]heptanyl)-3-ethoxyprop-2-en-1-one

(E)-1-(2-bicyclo[2.2.1]heptanyl)-3-ethoxyprop-2-en-1-one (PubChem CID 165483852) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is (E)-1-(2-bicyclo[2.2.1]heptanyl)-3-ethoxyprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(2-bicyclo[2.2.1]heptanyl)-3-ethoxyprop-2-en-1-one
PubChem CID165483852
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name(E)-1-(2-bicyclo[2.2.1]heptanyl)-3-ethoxyprop-2-en-1-one
SMILESCCO/C=C/C(=O)C1CC2CCC1C2
InChIInChI=1S/C12H18O2/c1-2-14-6-5-12(13)11-8-9-3-4-10(11)7-9/h5-6,9-11H,2-4,7-8H2,1H3/b6-5+
InChIKeyULUONVZPADHLIP-AATRIKPKSA-N
XLogP2.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]propan-1-one
CID 130026878
bicyclo[2.2.1]heptane-2-carboxylic acid;gold
CID 175291828
(1S,2R,4S)-N,N-dimethylbicyclo[2.2.1]heptane-2-carboxamide
CID 100572588
ethane;methyl bicyclo[2.2.1]heptane-2-carboxylate
CID 90952196
S-propyl bicyclo[2.2.1]heptane-2-carbothioate
CID 121296216
(1S,2R,4R)-bicyclo[2.2.1]heptane-2-carboxylate
CID 19564455
methyl 2-[bicyclo[2.2.1]heptane-2-carbonyl(methyl)amino]acetate
CID 43409497
bicyclo[2.2.1]heptane-2-carboxylic acid;3-methylpentan-2-one
CID 90850215
(1R,2R,4S)-N-propylbicyclo[2.2.1]heptane-2-carboxamide
CID 11074023
[bicyclo[2.2.1]heptane-2-carbonyloxy(methoxy)methyl] bicyclo[2.2.1]heptane-2-carboxylate
CID 20702523
ethyl N-[(Z)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethylideneamino]carbamate
CID 7112571
2-(bicyclo[2.2.1]heptane-2-carbonylamino)-3-methylpentanoic acid
CID 43209835

Frequently Asked Questions

What is the IUPAC name of (E)-1-(2-bicyclo[2.2.1]heptanyl)-3-ethoxyprop-2-en-1-one?
The IUPAC name of (E)-1-(2-bicyclo[2.2.1]heptanyl)-3-ethoxyprop-2-en-1-one (CID 165483852) is (E)-1-(2-bicyclo[2.2.1]heptanyl)-3-ethoxyprop-2-en-1-one.
What is the SMILES notation for (E)-1-(2-bicyclo[2.2.1]heptanyl)-3-ethoxyprop-2-en-1-one?
The canonical SMILES for (E)-1-(2-bicyclo[2.2.1]heptanyl)-3-ethoxyprop-2-en-1-one is CCO/C=C/C(=O)C1CC2CCC1C2.
What is the InChIKey of (E)-1-(2-bicyclo[2.2.1]heptanyl)-3-ethoxyprop-2-en-1-one?
The InChIKey is ULUONVZPADHLIP-AATRIKPKSA-N. The full InChI is InChI=1S/C12H18O2/c1-2-14-6-5-12(13)11-8-9-3-4-10(11)7-9/h5-6,9-11H,2-4,7-8H2,1H3/b6-5+.
What are the key properties of (E)-1-(2-bicyclo[2.2.1]heptanyl)-3-ethoxyprop-2-en-1-one?
(E)-1-(2-bicyclo[2.2.1]heptanyl)-3-ethoxyprop-2-en-1-one has a molecular weight of 194.27 g/mol, XLogP of 2.54, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(2-bicyclo[2.2.1]heptanyl)-3-ethoxyprop-2-en-1-one is sourced from PubChem (CID 165483852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).