5-ethyl-2,5-dimethylcycloheptan-1-one;3,5,5-trimethylcycloheptan-1-one

C21H38O2 — CID 67856908

IUPAC5-ethyl-2,5-dimethylcycloheptan-1-one;3,5,5-trimethylcycloheptan-1-one
SMILESCC1CC(=O)CCC(C)(C)C1.CCC1(C)CCC(=O)C(C)CC1
InChIInChI=1S/C11H20O.C10H18O/c1-4-11(3)7-5-9(2)10(12)6-8-11;1-8-6-9(11)4-5-10(2,3)7-8/h9H,4-8H2,1-3H3;8H,4-7H2,1-3H3
InChIKeyGAWQYUXSEGHQFE-UHFFFAOYSA-N
MW322.53 g/mol
LogP5.97
Rot. Bonds1

About 5-ethyl-2,5-dimethylcycloheptan-1-one;3,5,5-trimethylcycloheptan-1-one

5-ethyl-2,5-dimethylcycloheptan-1-one;3,5,5-trimethylcycloheptan-1-one (PubChem CID 67856908) has the molecular formula C21H38O2 and a molecular weight of 322.53 g/mol. Its IUPAC name is 5-ethyl-2,5-dimethylcycloheptan-1-one;3,5,5-trimethylcycloheptan-1-one.

Molecular Properties

Compound Name5-ethyl-2,5-dimethylcycloheptan-1-one;3,5,5-trimethylcycloheptan-1-one
PubChem CID67856908
Molecular FormulaC21H38O2
Molecular Weight322.53 g/mol
Exact Mass322.29
IUPAC Name5-ethyl-2,5-dimethylcycloheptan-1-one;3,5,5-trimethylcycloheptan-1-one
SMILESCC1CC(=O)CCC(C)(C)C1.CCC1(C)CCC(=O)C(C)CC1
InChIInChI=1S/C11H20O.C10H18O/c1-4-11(3)7-5-9(2)10(12)6-8-11;1-8-6-9(11)4-5-10(2,3)7-8/h9H,4-8H2,1-3H3;8H,4-7H2,1-3H3
InChIKeyGAWQYUXSEGHQFE-UHFFFAOYSA-N
XLogP5.97
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.53
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-2,5-dimethylcycloheptan-1-one;3,5,5-trimethylcycloheptan-1-one?
The IUPAC name of 5-ethyl-2,5-dimethylcycloheptan-1-one;3,5,5-trimethylcycloheptan-1-one (CID 67856908) is 5-ethyl-2,5-dimethylcycloheptan-1-one;3,5,5-trimethylcycloheptan-1-one.
What is the SMILES notation for 5-ethyl-2,5-dimethylcycloheptan-1-one;3,5,5-trimethylcycloheptan-1-one?
The canonical SMILES for 5-ethyl-2,5-dimethylcycloheptan-1-one;3,5,5-trimethylcycloheptan-1-one is CC1CC(=O)CCC(C)(C)C1.CCC1(C)CCC(=O)C(C)CC1.
What is the InChIKey of 5-ethyl-2,5-dimethylcycloheptan-1-one;3,5,5-trimethylcycloheptan-1-one?
The InChIKey is GAWQYUXSEGHQFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O.C10H18O/c1-4-11(3)7-5-9(2)10(12)6-8-11;1-8-6-9(11)4-5-10(2,3)7-8/h9H,4-8H2,1-3H3;8H,4-7H2,1-3H3.
What are the key properties of 5-ethyl-2,5-dimethylcycloheptan-1-one;3,5,5-trimethylcycloheptan-1-one?
5-ethyl-2,5-dimethylcycloheptan-1-one;3,5,5-trimethylcycloheptan-1-one has a molecular weight of 322.53 g/mol, XLogP of 5.97, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-2,5-dimethylcycloheptan-1-one;3,5,5-trimethylcycloheptan-1-one is sourced from PubChem (CID 67856908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).