ethyl 4-(2-bicyclo[2.2.1]hept-5-enyl)-3-methoxy-3-methylbutanoate

C15H24O3 — CID 21348855

IUPACethyl 4-(2-bicyclo[2.2.1]hept-5-enyl)-3-methoxy-3-methylbutanoate
SMILESCCOC(=O)CC(C)(CC1CC2C=CC1C2)OC
InChIInChI=1S/C15H24O3/c1-4-18-14(16)10-15(2,17-3)9-13-8-11-5-6-12(13)7-11/h5-6,11-13H,4,7-10H2,1-3H3
InChIKeyDEQKLIGXROBCFL-UHFFFAOYSA-N
MW252.35 g/mol
LogP2.95
Rot. Bonds6

About ethyl 4-(2-bicyclo[2.2.1]hept-5-enyl)-3-methoxy-3-methylbutanoate

ethyl 4-(2-bicyclo[2.2.1]hept-5-enyl)-3-methoxy-3-methylbutanoate (PubChem CID 21348855) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is ethyl 4-(2-bicyclo[2.2.1]hept-5-enyl)-3-methoxy-3-methylbutanoate.

Molecular Properties

Compound Nameethyl 4-(2-bicyclo[2.2.1]hept-5-enyl)-3-methoxy-3-methylbutanoate
PubChem CID21348855
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Nameethyl 4-(2-bicyclo[2.2.1]hept-5-enyl)-3-methoxy-3-methylbutanoate
SMILESCCOC(=O)CC(C)(CC1CC2C=CC1C2)OC
InChIInChI=1S/C15H24O3/c1-4-18-14(16)10-15(2,17-3)9-13-8-11-5-6-12(13)7-11/h5-6,11-13H,4,7-10H2,1-3H3
InChIKeyDEQKLIGXROBCFL-UHFFFAOYSA-N
XLogP2.95
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.35
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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
Methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 250075
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, 1,1-dimethylethyl ester
CID 15607334
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
2-Oxiranecarboxylic acid, 3-bicyclo[2.2.1]hept-5-en-2-yl-3-methyl-, methyl ester
CID 166246
Bicyclo(2.2.1)hept-5-ene-2-carboxylic acid, 1-methylcyclopentyl ester
CID 21960938
(1S,2R)-3-oxo-2-(2Z-pentenyl)cyclopentane-1-butyric acid methyl ester
CID 10753324
(1S,2S)-3-oxo-2-(2Z-pentenyl)cyclopentane-1-butyric acid methyl ester
CID 14037079
Butyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 15608148

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-bicyclo[2.2.1]hept-5-enyl)-3-methoxy-3-methylbutanoate?
The IUPAC name of ethyl 4-(2-bicyclo[2.2.1]hept-5-enyl)-3-methoxy-3-methylbutanoate (CID 21348855) is ethyl 4-(2-bicyclo[2.2.1]hept-5-enyl)-3-methoxy-3-methylbutanoate.
What is the SMILES notation for ethyl 4-(2-bicyclo[2.2.1]hept-5-enyl)-3-methoxy-3-methylbutanoate?
The canonical SMILES for ethyl 4-(2-bicyclo[2.2.1]hept-5-enyl)-3-methoxy-3-methylbutanoate is CCOC(=O)CC(C)(CC1CC2C=CC1C2)OC.
What is the InChIKey of ethyl 4-(2-bicyclo[2.2.1]hept-5-enyl)-3-methoxy-3-methylbutanoate?
The InChIKey is DEQKLIGXROBCFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O3/c1-4-18-14(16)10-15(2,17-3)9-13-8-11-5-6-12(13)7-11/h5-6,11-13H,4,7-10H2,1-3H3.
What are the key properties of ethyl 4-(2-bicyclo[2.2.1]hept-5-enyl)-3-methoxy-3-methylbutanoate?
ethyl 4-(2-bicyclo[2.2.1]hept-5-enyl)-3-methoxy-3-methylbutanoate has a molecular weight of 252.35 g/mol, XLogP of 2.95, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-bicyclo[2.2.1]hept-5-enyl)-3-methoxy-3-methylbutanoate is sourced from PubChem (CID 21348855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).