3-(2-prop-2-enoyloxyethoxycarbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C14H16O6 — CID 69022996

IUPAC3-(2-prop-2-enoyloxyethoxycarbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESC=CC(=O)OCCOC(=O)C1C2C=CC(C2)C1C(=O)O
InChIInChI=1S/C14H16O6/c1-2-10(15)19-5-6-20-14(18)12-9-4-3-8(7-9)11(12)13(16)17/h2-4,8-9,11-12H,1,5-7H2,(H,16,17)
InChIKeySIKRDCMRNQCMTG-UHFFFAOYSA-N
MW280.28 g/mol
LogP0.78
Rot. Bonds6

About 3-(2-prop-2-enoyloxyethoxycarbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

3-(2-prop-2-enoyloxyethoxycarbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 69022996) has the molecular formula C14H16O6 and a molecular weight of 280.28 g/mol. Its IUPAC name is 3-(2-prop-2-enoyloxyethoxycarbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name3-(2-prop-2-enoyloxyethoxycarbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID69022996
Molecular FormulaC14H16O6
Molecular Weight280.28 g/mol
Exact Mass280.09
IUPAC Name3-(2-prop-2-enoyloxyethoxycarbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESC=CC(=O)OCCOC(=O)C1C2C=CC(C2)C1C(=O)O
InChIInChI=1S/C14H16O6/c1-2-10(15)19-5-6-20-14(18)12-9-4-3-8(7-9)11(12)13(16)17/h2-4,8-9,11-12H,1,5-7H2,(H,16,17)
InChIKeySIKRDCMRNQCMTG-UHFFFAOYSA-N
XLogP0.78
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

(1S,4R)-3-(2-hydroxyethoxycarbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 11345148
3-(5-hydroxypentoxycarbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 22084482
(1S,2S,3S,4R)-3-ethoxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 13005433
bis(prop-2-enyl) (1R,2S,3S,4R)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 98168327
ethane;3-[2-(2-methylbutanoyloxy)ethoxycarbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 90943534
(3Z)-8-prop-2-enoxycarbonylbicyclo[4.2.2]deca-3,9-diene-7-carboxylic acid
CID 68953086
(1S,2S,3S,4S)-3-carbamoylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 7218089
bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid;silver
CID 58884336
(1R,2S,3S,4S)-3-phenylmethoxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 800670
(2R,3R)-3-methoxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 59710721
bis[2-(dimethylamino)ethyl] bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 67291911
hydron;2-(2-prop-2-enoyloxyethoxycarbonyl)cyclohexane-1-carboxylic acid
CID 174724217

Frequently Asked Questions

What is the IUPAC name of 3-(2-prop-2-enoyloxyethoxycarbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of 3-(2-prop-2-enoyloxyethoxycarbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 69022996) is 3-(2-prop-2-enoyloxyethoxycarbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for 3-(2-prop-2-enoyloxyethoxycarbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for 3-(2-prop-2-enoyloxyethoxycarbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is C=CC(=O)OCCOC(=O)C1C2C=CC(C2)C1C(=O)O.
What is the InChIKey of 3-(2-prop-2-enoyloxyethoxycarbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is SIKRDCMRNQCMTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O6/c1-2-10(15)19-5-6-20-14(18)12-9-4-3-8(7-9)11(12)13(16)17/h2-4,8-9,11-12H,1,5-7H2,(H,16,17).
What are the key properties of 3-(2-prop-2-enoyloxyethoxycarbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
3-(2-prop-2-enoyloxyethoxycarbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 280.28 g/mol, XLogP of 0.78, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-prop-2-enoyloxyethoxycarbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 69022996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).