(3aZ,5E)-1-ethyl-2,3,7,8,9,10,11,12,13,13a-decahydro-1H-cyclopenta[12]annulene

C17H28 — CID 173268331

IUPAC(3aZ,5E)-1-ethyl-2,3,7,8,9,10,11,12,13,13a-decahydro-1H-cyclopenta[12]annulene
SMILESCCC1CC/C2=C/C=C/CCCCCCCC21
InChIInChI=1S/C17H28/c1-2-15-13-14-16-11-9-7-5-3-4-6-8-10-12-17(15)16/h7,9,11,15,17H,2-6,8,10,12-14H2,1H3/b9-7+,16-11-
InChIKeyIFHNHESMOSVZSS-SZFVZERQSA-N
MW232.41 g/mol
LogP5.65
Rot. Bonds1

About (3aZ,5E)-1-ethyl-2,3,7,8,9,10,11,12,13,13a-decahydro-1H-cyclopenta[12]annulene

(3aZ,5E)-1-ethyl-2,3,7,8,9,10,11,12,13,13a-decahydro-1H-cyclopenta[12]annulene (PubChem CID 173268331) has the molecular formula C17H28 and a molecular weight of 232.41 g/mol. Its IUPAC name is (3aZ,5E)-1-ethyl-2,3,7,8,9,10,11,12,13,13a-decahydro-1H-cyclopenta[12]annulene.

Molecular Properties

Compound Name(3aZ,5E)-1-ethyl-2,3,7,8,9,10,11,12,13,13a-decahydro-1H-cyclopenta[12]annulene
PubChem CID173268331
Molecular FormulaC17H28
Molecular Weight232.41 g/mol
Exact Mass232.22
IUPAC Name(3aZ,5E)-1-ethyl-2,3,7,8,9,10,11,12,13,13a-decahydro-1H-cyclopenta[12]annulene
SMILESCCC1CC/C2=C/C=C/CCCCCCCC21
InChIInChI=1S/C17H28/c1-2-15-13-14-16-11-9-7-5-3-4-6-8-10-12-17(15)16/h7,9,11,15,17H,2-6,8,10,12-14H2,1H3/b9-7+,16-11-
InChIKeyIFHNHESMOSVZSS-SZFVZERQSA-N
XLogP5.65
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500232.41
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of (3aZ,5E)-1-ethyl-2,3,7,8,9,10,11,12,13,13a-decahydro-1H-cyclopenta[12]annulene?
The IUPAC name of (3aZ,5E)-1-ethyl-2,3,7,8,9,10,11,12,13,13a-decahydro-1H-cyclopenta[12]annulene (CID 173268331) is (3aZ,5E)-1-ethyl-2,3,7,8,9,10,11,12,13,13a-decahydro-1H-cyclopenta[12]annulene.
What is the SMILES notation for (3aZ,5E)-1-ethyl-2,3,7,8,9,10,11,12,13,13a-decahydro-1H-cyclopenta[12]annulene?
The canonical SMILES for (3aZ,5E)-1-ethyl-2,3,7,8,9,10,11,12,13,13a-decahydro-1H-cyclopenta[12]annulene is CCC1CC/C2=C/C=C/CCCCCCCC21.
What is the InChIKey of (3aZ,5E)-1-ethyl-2,3,7,8,9,10,11,12,13,13a-decahydro-1H-cyclopenta[12]annulene?
The InChIKey is IFHNHESMOSVZSS-SZFVZERQSA-N. The full InChI is InChI=1S/C17H28/c1-2-15-13-14-16-11-9-7-5-3-4-6-8-10-12-17(15)16/h7,9,11,15,17H,2-6,8,10,12-14H2,1H3/b9-7+,16-11-.
What are the key properties of (3aZ,5E)-1-ethyl-2,3,7,8,9,10,11,12,13,13a-decahydro-1H-cyclopenta[12]annulene?
(3aZ,5E)-1-ethyl-2,3,7,8,9,10,11,12,13,13a-decahydro-1H-cyclopenta[12]annulene has a molecular weight of 232.41 g/mol, XLogP of 5.65, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3aZ,5E)-1-ethyl-2,3,7,8,9,10,11,12,13,13a-decahydro-1H-cyclopenta[12]annulene is sourced from PubChem (CID 173268331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).