(3aZ,5Z)-1-ethyl-2,3,7,8,9,9a-hexahydro-1H-cyclopenta[8]annulene

C13H20 — CID 18402419

IUPAC(3aZ,5Z)-1-ethyl-2,3,7,8,9,9a-hexahydro-1H-cyclopenta[8]annulene
SMILESCCC1CC/C2=C/C=C\CCCC21
InChIInChI=1S/C13H20/c1-2-11-9-10-12-7-5-3-4-6-8-13(11)12/h3,5,7,11,13H,2,4,6,8-10H2,1H3/b5-3-,12-7-
InChIKeyRFLWICCZLUITCH-JWDUOXHJSA-N
MW176.30 g/mol
LogP4.09
Rot. Bonds1

About (3aZ,5Z)-1-ethyl-2,3,7,8,9,9a-hexahydro-1H-cyclopenta[8]annulene

(3aZ,5Z)-1-ethyl-2,3,7,8,9,9a-hexahydro-1H-cyclopenta[8]annulene (PubChem CID 18402419) has the molecular formula C13H20 and a molecular weight of 176.30 g/mol. Its IUPAC name is (3aZ,5Z)-1-ethyl-2,3,7,8,9,9a-hexahydro-1H-cyclopenta[8]annulene.

Molecular Properties

Compound Name(3aZ,5Z)-1-ethyl-2,3,7,8,9,9a-hexahydro-1H-cyclopenta[8]annulene
PubChem CID18402419
Molecular FormulaC13H20
Molecular Weight176.30 g/mol
Exact Mass176.16
IUPAC Name(3aZ,5Z)-1-ethyl-2,3,7,8,9,9a-hexahydro-1H-cyclopenta[8]annulene
SMILESCCC1CC/C2=C/C=C\CCCC21
InChIInChI=1S/C13H20/c1-2-11-9-10-12-7-5-3-4-6-8-13(11)12/h3,5,7,11,13H,2,4,6,8-10H2,1H3/b5-3-,12-7-
InChIKeyRFLWICCZLUITCH-JWDUOXHJSA-N
XLogP4.09
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.30
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of (3aZ,5Z)-1-ethyl-2,3,7,8,9,9a-hexahydro-1H-cyclopenta[8]annulene?
The IUPAC name of (3aZ,5Z)-1-ethyl-2,3,7,8,9,9a-hexahydro-1H-cyclopenta[8]annulene (CID 18402419) is (3aZ,5Z)-1-ethyl-2,3,7,8,9,9a-hexahydro-1H-cyclopenta[8]annulene.
What is the SMILES notation for (3aZ,5Z)-1-ethyl-2,3,7,8,9,9a-hexahydro-1H-cyclopenta[8]annulene?
The canonical SMILES for (3aZ,5Z)-1-ethyl-2,3,7,8,9,9a-hexahydro-1H-cyclopenta[8]annulene is CCC1CC/C2=C/C=C\CCCC21.
What is the InChIKey of (3aZ,5Z)-1-ethyl-2,3,7,8,9,9a-hexahydro-1H-cyclopenta[8]annulene?
The InChIKey is RFLWICCZLUITCH-JWDUOXHJSA-N. The full InChI is InChI=1S/C13H20/c1-2-11-9-10-12-7-5-3-4-6-8-13(11)12/h3,5,7,11,13H,2,4,6,8-10H2,1H3/b5-3-,12-7-.
What are the key properties of (3aZ,5Z)-1-ethyl-2,3,7,8,9,9a-hexahydro-1H-cyclopenta[8]annulene?
(3aZ,5Z)-1-ethyl-2,3,7,8,9,9a-hexahydro-1H-cyclopenta[8]annulene has a molecular weight of 176.30 g/mol, XLogP of 4.09, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3aZ,5Z)-1-ethyl-2,3,7,8,9,9a-hexahydro-1H-cyclopenta[8]annulene is sourced from PubChem (CID 18402419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).