1-[(1S,2R,3S,4R)-3-(prop-2-enoxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]prop-2-en-1-one

C14H18O2 — CID 101153119

IUPAC1-[(1S,2R,3S,4R)-3-(prop-2-enoxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]prop-2-en-1-one
SMILESC=CCOC[C@@H]1[C@H](C(=O)C=C)[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C14H18O2/c1-3-7-16-9-12-10-5-6-11(8-10)14(12)13(15)4-2/h3-6,10-12,14H,1-2,7-9H2/t10-,11+,12-,14+/m0/s1
InChIKeyLWODBLUOAPBZCB-KZVDOYCCSA-N
MW218.30 g/mol
LogP2.38
Rot. Bonds6

About 1-[(1S,2R,3S,4R)-3-(prop-2-enoxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]prop-2-en-1-one

1-[(1S,2R,3S,4R)-3-(prop-2-enoxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]prop-2-en-1-one (PubChem CID 101153119) has the molecular formula C14H18O2 and a molecular weight of 218.30 g/mol. Its IUPAC name is 1-[(1S,2R,3S,4R)-3-(prop-2-enoxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(1S,2R,3S,4R)-3-(prop-2-enoxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]prop-2-en-1-one
PubChem CID101153119
Molecular FormulaC14H18O2
Molecular Weight218.30 g/mol
Exact Mass218.13
IUPAC Name1-[(1S,2R,3S,4R)-3-(prop-2-enoxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]prop-2-en-1-one
SMILESC=CCOC[C@@H]1[C@H](C(=O)C=C)[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C14H18O2/c1-3-7-16-9-12-10-5-6-11(8-10)14(12)13(15)4-2/h3-6,10-12,14H,1-2,7-9H2/t10-,11+,12-,14+/m0/s1
InChIKeyLWODBLUOAPBZCB-KZVDOYCCSA-N
XLogP2.38
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1R,4S,7R,8S)-5-oxatricyclo[5.2.1.04,8]dec-2-en-9-one
CID 11964248
(5aR,6aS,9aR,9bS)-3,5a,6,6a,9a,9b-hexahydro-1H-pentaleno[1,2-c]oxepin-9-one
CID 101153120
(8E)-5-methyl-4-oxatricyclo[10.2.1.02,11]pentadeca-8,13-diene-3,10-dione
CID 134830494
(1S,2R,6R,7S,8R)-6-methoxy-6-methyltricyclo[6.2.1.02,7]undeca-4,9-dien-3-one
CID 154720340
Prop-2-enyl 3-propan-2-ylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 20035404
5-Propan-2-yloxytricyclo[5.2.1.02,6]deca-3,8-dien-10-one
CID 20222025
Methyl 2-(2-bicyclo[2.2.1]hept-5-enylmethyl)prop-2-enoate
CID 21902663
1-(2-Bicyclo[2.2.1]hept-5-enyl)-3-ethoxypropan-1-one
CID 59061016
2-Bicyclo[2.2.1]hept-5-enyl(oxolan-3-yl)methanone
CID 59061025
Prop-2-enyl 3-(2-bicyclo[2.2.1]hept-5-enyl)-3-oxopropanoate
CID 67709394
Prop-2-en-1-yl (bicyclo[2.2.1]hept-5-en-2-yl)acetate
CID 71416186
Ethyl 3-acetylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 130397101

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2R,3S,4R)-3-(prop-2-enoxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]prop-2-en-1-one?
The IUPAC name of 1-[(1S,2R,3S,4R)-3-(prop-2-enoxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]prop-2-en-1-one (CID 101153119) is 1-[(1S,2R,3S,4R)-3-(prop-2-enoxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]prop-2-en-1-one.
What is the SMILES notation for 1-[(1S,2R,3S,4R)-3-(prop-2-enoxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]prop-2-en-1-one?
The canonical SMILES for 1-[(1S,2R,3S,4R)-3-(prop-2-enoxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]prop-2-en-1-one is C=CCOC[C@@H]1[C@H](C(=O)C=C)[C@@H]2C=C[C@H]1C2.
What is the InChIKey of 1-[(1S,2R,3S,4R)-3-(prop-2-enoxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]prop-2-en-1-one?
The InChIKey is LWODBLUOAPBZCB-KZVDOYCCSA-N. The full InChI is InChI=1S/C14H18O2/c1-3-7-16-9-12-10-5-6-11(8-10)14(12)13(15)4-2/h3-6,10-12,14H,1-2,7-9H2/t10-,11+,12-,14+/m0/s1.
What are the key properties of 1-[(1S,2R,3S,4R)-3-(prop-2-enoxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]prop-2-en-1-one?
1-[(1S,2R,3S,4R)-3-(prop-2-enoxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]prop-2-en-1-one has a molecular weight of 218.30 g/mol, XLogP of 2.38, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2R,3S,4R)-3-(prop-2-enoxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]prop-2-en-1-one is sourced from PubChem (CID 101153119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).