(3,3-dimethyl-5-oxooxolan-2-yl)methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate

C15H20O4 — CID 20736075

IUPAC(3,3-dimethyl-5-oxooxolan-2-yl)methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCC1(C)CC(=O)OC1COC(=O)C1CC2C=CC1C2
InChIInChI=1S/C15H20O4/c1-15(2)7-13(16)19-12(15)8-18-14(17)11-6-9-3-4-10(11)5-9/h3-4,9-12H,5-8H2,1-2H3
InChIKeyWABHJUXOTSNPLQ-UHFFFAOYSA-N
MW264.32 g/mol
LogP2.08
Rot. Bonds3

About (3,3-dimethyl-5-oxooxolan-2-yl)methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate

(3,3-dimethyl-5-oxooxolan-2-yl)methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 20736075) has the molecular formula C15H20O4 and a molecular weight of 264.32 g/mol. Its IUPAC name is (3,3-dimethyl-5-oxooxolan-2-yl)methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Name(3,3-dimethyl-5-oxooxolan-2-yl)methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID20736075
Molecular FormulaC15H20O4
Molecular Weight264.32 g/mol
Exact Mass264.14
IUPAC Name(3,3-dimethyl-5-oxooxolan-2-yl)methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCC1(C)CC(=O)OC1COC(=O)C1CC2C=CC1C2
InChIInChI=1S/C15H20O4/c1-15(2)7-13(16)19-12(15)8-18-14(17)11-6-9-3-4-10(11)5-9/h3-4,9-12H,5-8H2,1-2H3
InChIKeyWABHJUXOTSNPLQ-UHFFFAOYSA-N
XLogP2.08
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(Tetrahydro-2-furanylmethoxy)carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 2918844
2-Ethoxyethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 22620656
2-Methoxyethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 69429153
5-Methyl-5-methoxycarbonylnorborn-2-en-2-yl acetate
CID 129769835
[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 134855447
Diisopropyl bicyclo[2.2.1]hept-5-ene-dicarboxylate
CID 163196990
[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (1S,2R,4S)-2-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 101601200
[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (1R,2R,4R)-2-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 101601201
1-Methylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid, 4,4-dimethyl-2-oxotetrahydrofuran-3-yl ester
CID 556688
5-Acetoxymethylbicyclo[2.2.1]hept-2-ene-1-carboxylic acid, methyl ester
CID 579905
ethyl (2R)-2-deuterio-2-[(1S,4R,5S,6R)-10-oxo-11-oxatricyclo[4.3.2.01,5]undec-8-en-4-yl]acetate
CID 10060709
methyl (1R,2R,3R,4S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11747115

Frequently Asked Questions

What is the IUPAC name of (3,3-dimethyl-5-oxooxolan-2-yl)methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of (3,3-dimethyl-5-oxooxolan-2-yl)methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 20736075) is (3,3-dimethyl-5-oxooxolan-2-yl)methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for (3,3-dimethyl-5-oxooxolan-2-yl)methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for (3,3-dimethyl-5-oxooxolan-2-yl)methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate is CC1(C)CC(=O)OC1COC(=O)C1CC2C=CC1C2.
What is the InChIKey of (3,3-dimethyl-5-oxooxolan-2-yl)methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is WABHJUXOTSNPLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O4/c1-15(2)7-13(16)19-12(15)8-18-14(17)11-6-9-3-4-10(11)5-9/h3-4,9-12H,5-8H2,1-2H3.
What are the key properties of (3,3-dimethyl-5-oxooxolan-2-yl)methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate?
(3,3-dimethyl-5-oxooxolan-2-yl)methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 264.32 g/mol, XLogP of 2.08, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-dimethyl-5-oxooxolan-2-yl)methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 20736075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).