[1-[5-(methoxymethyl)oxolan-2-yl]cyclopentyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate

C19H28O4 — CID 58734486

IUPAC[1-[5-(methoxymethyl)oxolan-2-yl]cyclopentyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCOCC1CCC(C2(OC(=O)C3CC4C=CC3C4)CCCC2)O1
InChIInChI=1S/C19H28O4/c1-21-12-15-6-7-17(22-15)19(8-2-3-9-19)23-18(20)16-11-13-4-5-14(16)10-13/h4-5,13-17H,2-3,6-12H2,1H3
InChIKeyJFJIOAJKCSCJID-UHFFFAOYSA-N
MW320.43 g/mol
LogP3.25
Rot. Bonds5

About [1-[5-(methoxymethyl)oxolan-2-yl]cyclopentyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate

[1-[5-(methoxymethyl)oxolan-2-yl]cyclopentyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 58734486) has the molecular formula C19H28O4 and a molecular weight of 320.43 g/mol. Its IUPAC name is [1-[5-(methoxymethyl)oxolan-2-yl]cyclopentyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Name[1-[5-(methoxymethyl)oxolan-2-yl]cyclopentyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID58734486
Molecular FormulaC19H28O4
Molecular Weight320.43 g/mol
Exact Mass320.20
IUPAC Name[1-[5-(methoxymethyl)oxolan-2-yl]cyclopentyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCOCC1CCC(C2(OC(=O)C3CC4C=CC3C4)CCCC2)O1
InChIInChI=1S/C19H28O4/c1-21-12-15-6-7-17(22-15)19(8-2-3-9-19)23-18(20)16-11-13-4-5-14(16)10-13/h4-5,13-17H,2-3,6-12H2,1H3
InChIKeyJFJIOAJKCSCJID-UHFFFAOYSA-N
XLogP3.25
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 53.25
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-Acetyloxy-4,4-difluoro-5-methyl-5-(trifluoromethyl)oxolan-2-yl]methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 89786674
Heptan-4-yl 3-propylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 13465314
(1R,8E,11R,12S,13S,16R,17R)-3,18-dioxatetracyclo[9.6.1.113,16.012,17]nonadec-8-en-4-one
CID 139045472
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
Tert-butyl 3-acetyloxy-3-(2-bicyclo[2.2.1]hept-5-enyl)propanoate
CID 15508716
1-Ethylcyclopentyl 3-acetoxy-3-(5-norbornen-2-yl)propionate
CID 18522902
[1-(2-Bicyclo[2.2.1]hept-5-enyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] cyclopentanecarboxylate
CID 18684317
2-(2-Methylbicyclo[2.2.1]hept-5-ene-2-carbonyl)oxyethyl 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 19706220
2-(Bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)ethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 19706221
2-(5-Oxooxolan-2-yl)propan-2-yl bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 20736041
2-(6-Oxooxan-2-yl)propan-2-yl bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 20736044
2-(7-Oxooxepan-2-yl)propan-2-yl bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 20736047

Frequently Asked Questions

What is the IUPAC name of [1-[5-(methoxymethyl)oxolan-2-yl]cyclopentyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of [1-[5-(methoxymethyl)oxolan-2-yl]cyclopentyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 58734486) is [1-[5-(methoxymethyl)oxolan-2-yl]cyclopentyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for [1-[5-(methoxymethyl)oxolan-2-yl]cyclopentyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for [1-[5-(methoxymethyl)oxolan-2-yl]cyclopentyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate is COCC1CCC(C2(OC(=O)C3CC4C=CC3C4)CCCC2)O1.
What is the InChIKey of [1-[5-(methoxymethyl)oxolan-2-yl]cyclopentyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is JFJIOAJKCSCJID-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O4/c1-21-12-15-6-7-17(22-15)19(8-2-3-9-19)23-18(20)16-11-13-4-5-14(16)10-13/h4-5,13-17H,2-3,6-12H2,1H3.
What are the key properties of [1-[5-(methoxymethyl)oxolan-2-yl]cyclopentyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate?
[1-[5-(methoxymethyl)oxolan-2-yl]cyclopentyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 320.43 g/mol, XLogP of 3.25, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[5-(methoxymethyl)oxolan-2-yl]cyclopentyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 58734486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).