4'-methylspiro[bicyclo[2.2.1]hept-2-ene-5,3'-oxetane]-2'-one

C10H12O2 — CID 548764

IUPAC4'-methylspiro[bicyclo[2.2.1]hept-2-ene-5,3'-oxetane]-2'-one
SMILESCC1OC(=O)C12CC1C=CC2C1
InChIInChI=1S/C10H12O2/c1-6-10(9(11)12-6)5-7-2-3-8(10)4-7/h2-3,6-8H,4-5H2,1H3
InChIKeyXGKBCZGJBFBWEU-UHFFFAOYSA-N
MW164.20 g/mol
LogP1.51
Rot. Bonds

About 4'-methylspiro[bicyclo[2.2.1]hept-2-ene-5,3'-oxetane]-2'-one

4'-methylspiro[bicyclo[2.2.1]hept-2-ene-5,3'-oxetane]-2'-one (PubChem CID 548764) has the molecular formula C10H12O2 and a molecular weight of 164.20 g/mol. Its IUPAC name is 4'-methylspiro[bicyclo[2.2.1]hept-2-ene-5,3'-oxetane]-2'-one.

Molecular Properties

Compound Name4'-methylspiro[bicyclo[2.2.1]hept-2-ene-5,3'-oxetane]-2'-one
PubChem CID548764
Molecular FormulaC10H12O2
Molecular Weight164.20 g/mol
Exact Mass164.08
IUPAC Name4'-methylspiro[bicyclo[2.2.1]hept-2-ene-5,3'-oxetane]-2'-one
SMILESCC1OC(=O)C12CC1C=CC2C1
InChIInChI=1S/C10H12O2/c1-6-10(9(11)12-6)5-7-2-3-8(10)4-7/h2-3,6-8H,4-5H2,1H3
InChIKeyXGKBCZGJBFBWEU-UHFFFAOYSA-N
XLogP1.51
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.20
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 5-norbornene-2-carboxylate
CID 24986
Ethyl 3-propan-2-ylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 15904484
Bicyclo(2.2.1)hept-5-ene-2-carboxylic acid, 3-(1-methylethyl)-, ethyl ester, (2-endo,3-exo)-
CID 121232747
Bicyclo(2.2.1)hept-5-ene-2-carboxylic acid, 3-(1-methylethyl)-, ethyl ester, (1R,2R,3R,4S)-rel-
CID 121232748
Bicyclo[2.2.1]hept-5-ene-2-carboxylic acid, 3-(1-methylethyl)-, ethyl ester, (1R,2S,3S,4S)-rel-
CID 131866362
Methyl 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 530353
Bicyclo[2.2.1]hept-2-en-5-ylacetoxy-methane
CID 22179016
Ethyl 5-norbornene-2-carboxylate, exo-
CID 92139829
Ethyl 5-norbornene-2-carboxylate, endo-
CID 10899051
methyl (1S,2S,4S)-2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11263700
ethyl (1S,2S,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 12548501
Ethyl 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 21922344

Frequently Asked Questions

What is the IUPAC name of 4'-methylspiro[bicyclo[2.2.1]hept-2-ene-5,3'-oxetane]-2'-one?
The IUPAC name of 4'-methylspiro[bicyclo[2.2.1]hept-2-ene-5,3'-oxetane]-2'-one (CID 548764) is 4'-methylspiro[bicyclo[2.2.1]hept-2-ene-5,3'-oxetane]-2'-one.
What is the SMILES notation for 4'-methylspiro[bicyclo[2.2.1]hept-2-ene-5,3'-oxetane]-2'-one?
The canonical SMILES for 4'-methylspiro[bicyclo[2.2.1]hept-2-ene-5,3'-oxetane]-2'-one is CC1OC(=O)C12CC1C=CC2C1.
What is the InChIKey of 4'-methylspiro[bicyclo[2.2.1]hept-2-ene-5,3'-oxetane]-2'-one?
The InChIKey is XGKBCZGJBFBWEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O2/c1-6-10(9(11)12-6)5-7-2-3-8(10)4-7/h2-3,6-8H,4-5H2,1H3.
What are the key properties of 4'-methylspiro[bicyclo[2.2.1]hept-2-ene-5,3'-oxetane]-2'-one?
4'-methylspiro[bicyclo[2.2.1]hept-2-ene-5,3'-oxetane]-2'-one has a molecular weight of 164.20 g/mol, XLogP of 1.51, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4'-methylspiro[bicyclo[2.2.1]hept-2-ene-5,3'-oxetane]-2'-one is sourced from PubChem (CID 548764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).