[2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate

C18H26O4 — CID 22978989

IUPAC[2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCCC1(OC(=O)COC(=O)C2(C)CC3C=CC2C3)CCCC1
InChIInChI=1S/C18H26O4/c1-3-18(8-4-5-9-18)22-15(19)12-21-16(20)17(2)11-13-6-7-14(17)10-13/h6-7,13-14H,3-5,8-12H2,1-2H3
InChIKeyVCBGUJMCDJFISJ-UHFFFAOYSA-N
MW306.40 g/mol
LogP3.40
Rot. Bonds5

About [2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate

[2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 22978989) has the molecular formula C18H26O4 and a molecular weight of 306.40 g/mol. Its IUPAC name is [2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Name[2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID22978989
Molecular FormulaC18H26O4
Molecular Weight306.40 g/mol
Exact Mass306.18
IUPAC Name[2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCCC1(OC(=O)COC(=O)C2(C)CC3C=CC2C3)CCCC1
InChIInChI=1S/C18H26O4/c1-3-18(8-4-5-9-18)22-15(19)12-21-16(20)17(2)11-13-6-7-14(17)10-13/h6-7,13-14H,3-5,8-12H2,1-2H3
InChIKeyVCBGUJMCDJFISJ-UHFFFAOYSA-N
XLogP3.40
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.40
LogP ≤ 53.40
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 [2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of [2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 22978989) is [2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for [2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for [2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate is CCC1(OC(=O)COC(=O)C2(C)CC3C=CC2C3)CCCC1.
What is the InChIKey of [2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is VCBGUJMCDJFISJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O4/c1-3-18(8-4-5-9-18)22-15(19)12-21-16(20)17(2)11-13-6-7-14(17)10-13/h6-7,13-14H,3-5,8-12H2,1-2H3.
What are the key properties of [2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate?
[2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 306.40 g/mol, XLogP of 3.40, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 22978989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).