cis-(2R,3R)-2-cyclohepta-2,4,6-trien-1-yl-3-ethylcyclohexan-1-one

C15H20O — CID 134861919

IUPACcis-(2R,3R)-2-cyclohepta-2,4,6-trien-1-yl-3-ethylcyclohexan-1-one
SMILESCC[C@@H]1CCCC(=O)[C@H]1C1C=CC=CC=C1
InChIInChI=1S/C15H20O/c1-2-12-10-7-11-14(16)15(12)13-8-5-3-4-6-9-13/h3-6,8-9,12-13,15H,2,7,10-11H2,1H3/t12-,15-/m1/s1
InChIKeyQJZKLLMMAZTDJL-IUODEOHRSA-N
MW216.32 g/mol
LogP3.68
Rot. Bonds2

About cis-(2R,3R)-2-cyclohepta-2,4,6-trien-1-yl-3-ethylcyclohexan-1-one

cis-(2R,3R)-2-cyclohepta-2,4,6-trien-1-yl-3-ethylcyclohexan-1-one (PubChem CID 134861919) has the molecular formula C15H20O and a molecular weight of 216.32 g/mol. Its IUPAC name is cis-(2R,3R)-2-cyclohepta-2,4,6-trien-1-yl-3-ethylcyclohexan-1-one.

Molecular Properties

Compound Namecis-(2R,3R)-2-cyclohepta-2,4,6-trien-1-yl-3-ethylcyclohexan-1-one
PubChem CID134861919
Molecular FormulaC15H20O
Molecular Weight216.32 g/mol
Exact Mass216.15
IUPAC Namecis-(2R,3R)-2-cyclohepta-2,4,6-trien-1-yl-3-ethylcyclohexan-1-one
SMILESCC[C@@H]1CCCC(=O)[C@H]1C1C=CC=CC=C1
InChIInChI=1S/C15H20O/c1-2-12-10-7-11-14(16)15(12)13-8-5-3-4-6-9-13/h3-6,8-9,12-13,15H,2,7,10-11H2,1H3/t12-,15-/m1/s1
InChIKeyQJZKLLMMAZTDJL-IUODEOHRSA-N
XLogP3.68
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.32
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of cis-(2R,3R)-2-cyclohepta-2,4,6-trien-1-yl-3-ethylcyclohexan-1-one?
The IUPAC name of cis-(2R,3R)-2-cyclohepta-2,4,6-trien-1-yl-3-ethylcyclohexan-1-one (CID 134861919) is cis-(2R,3R)-2-cyclohepta-2,4,6-trien-1-yl-3-ethylcyclohexan-1-one.
What is the SMILES notation for cis-(2R,3R)-2-cyclohepta-2,4,6-trien-1-yl-3-ethylcyclohexan-1-one?
The canonical SMILES for cis-(2R,3R)-2-cyclohepta-2,4,6-trien-1-yl-3-ethylcyclohexan-1-one is CC[C@@H]1CCCC(=O)[C@H]1C1C=CC=CC=C1.
What is the InChIKey of cis-(2R,3R)-2-cyclohepta-2,4,6-trien-1-yl-3-ethylcyclohexan-1-one?
The InChIKey is QJZKLLMMAZTDJL-IUODEOHRSA-N. The full InChI is InChI=1S/C15H20O/c1-2-12-10-7-11-14(16)15(12)13-8-5-3-4-6-9-13/h3-6,8-9,12-13,15H,2,7,10-11H2,1H3/t12-,15-/m1/s1.
What are the key properties of cis-(2R,3R)-2-cyclohepta-2,4,6-trien-1-yl-3-ethylcyclohexan-1-one?
cis-(2R,3R)-2-cyclohepta-2,4,6-trien-1-yl-3-ethylcyclohexan-1-one has a molecular weight of 216.32 g/mol, XLogP of 3.68, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(2R,3R)-2-cyclohepta-2,4,6-trien-1-yl-3-ethylcyclohexan-1-one is sourced from PubChem (CID 134861919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).