[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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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).