ethyl 2,4,5,6,7,8,9,9a-octahydro-1H-cyclopenta[8]annulene-3-carboxylate

C14H22O2 — CID 118362943

IUPACethyl 2,4,5,6,7,8,9,9a-octahydro-1H-cyclopenta[8]annulene-3-carboxylate
SMILESCCOC(=O)C1=C2CCCCCCC2CC1
InChIInChI=1S/C14H22O2/c1-2-16-14(15)13-10-9-11-7-5-3-4-6-8-12(11)13/h11H,2-10H2,1H3
InChIKeyJIBIMQKNOIRAJR-UHFFFAOYSA-N
MW222.33 g/mol
LogP3.61
Rot. Bonds2

About ethyl 2,4,5,6,7,8,9,9a-octahydro-1H-cyclopenta[8]annulene-3-carboxylate

ethyl 2,4,5,6,7,8,9,9a-octahydro-1H-cyclopenta[8]annulene-3-carboxylate (PubChem CID 118362943) has the molecular formula C14H22O2 and a molecular weight of 222.33 g/mol. Its IUPAC name is ethyl 2,4,5,6,7,8,9,9a-octahydro-1H-cyclopenta[8]annulene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2,4,5,6,7,8,9,9a-octahydro-1H-cyclopenta[8]annulene-3-carboxylate
PubChem CID118362943
Molecular FormulaC14H22O2
Molecular Weight222.33 g/mol
Exact Mass222.16
IUPAC Nameethyl 2,4,5,6,7,8,9,9a-octahydro-1H-cyclopenta[8]annulene-3-carboxylate
SMILESCCOC(=O)C1=C2CCCCCCC2CC1
InChIInChI=1S/C14H22O2/c1-2-16-14(15)13-10-9-11-7-5-3-4-6-8-12(11)13/h11H,2-10H2,1H3
InChIKeyJIBIMQKNOIRAJR-UHFFFAOYSA-N
XLogP3.61
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethyl 2,4,5,6,7,8,9,9a-octahydro-1H-cyclopenta[8]annulene-3-carboxylate?
The IUPAC name of ethyl 2,4,5,6,7,8,9,9a-octahydro-1H-cyclopenta[8]annulene-3-carboxylate (CID 118362943) is ethyl 2,4,5,6,7,8,9,9a-octahydro-1H-cyclopenta[8]annulene-3-carboxylate.
What is the SMILES notation for ethyl 2,4,5,6,7,8,9,9a-octahydro-1H-cyclopenta[8]annulene-3-carboxylate?
The canonical SMILES for ethyl 2,4,5,6,7,8,9,9a-octahydro-1H-cyclopenta[8]annulene-3-carboxylate is CCOC(=O)C1=C2CCCCCCC2CC1.
What is the InChIKey of ethyl 2,4,5,6,7,8,9,9a-octahydro-1H-cyclopenta[8]annulene-3-carboxylate?
The InChIKey is JIBIMQKNOIRAJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O2/c1-2-16-14(15)13-10-9-11-7-5-3-4-6-8-12(11)13/h11H,2-10H2,1H3.
What are the key properties of ethyl 2,4,5,6,7,8,9,9a-octahydro-1H-cyclopenta[8]annulene-3-carboxylate?
ethyl 2,4,5,6,7,8,9,9a-octahydro-1H-cyclopenta[8]annulene-3-carboxylate has a molecular weight of 222.33 g/mol, XLogP of 3.61, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,4,5,6,7,8,9,9a-octahydro-1H-cyclopenta[8]annulene-3-carboxylate is sourced from PubChem (CID 118362943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).