2,3,5-tri(propan-2-yl)cyclohex-2-en-1-one

C15H26O — CID 171770113

IUPAC2,3,5-tri(propan-2-yl)cyclohex-2-en-1-one
SMILESCC(C)C1=C(C(C)C)C(=O)CC(C(C)C)C1
InChIInChI=1S/C15H26O/c1-9(2)12-7-13(10(3)4)15(11(5)6)14(16)8-12/h9-12H,7-8H2,1-6H3
InChIKeyGWMKSMGTXSIABL-UHFFFAOYSA-N
MW222.37 g/mol
LogP4.23
Rot. Bonds3

About 2,3,5-tri(propan-2-yl)cyclohex-2-en-1-one

2,3,5-tri(propan-2-yl)cyclohex-2-en-1-one (PubChem CID 171770113) has the molecular formula C15H26O and a molecular weight of 222.37 g/mol. Its IUPAC name is 2,3,5-tri(propan-2-yl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name2,3,5-tri(propan-2-yl)cyclohex-2-en-1-one
PubChem CID171770113
Molecular FormulaC15H26O
Molecular Weight222.37 g/mol
Exact Mass222.20
IUPAC Name2,3,5-tri(propan-2-yl)cyclohex-2-en-1-one
SMILESCC(C)C1=C(C(C)C)C(=O)CC(C(C)C)C1
InChIInChI=1S/C15H26O/c1-9(2)12-7-13(10(3)4)15(11(5)6)14(16)8-12/h9-12H,7-8H2,1-6H3
InChIKeyGWMKSMGTXSIABL-UHFFFAOYSA-N
XLogP4.23
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.37
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2,3,5-tri(propan-2-yl)cyclohex-2-en-1-one?
The IUPAC name of 2,3,5-tri(propan-2-yl)cyclohex-2-en-1-one (CID 171770113) is 2,3,5-tri(propan-2-yl)cyclohex-2-en-1-one.
What is the SMILES notation for 2,3,5-tri(propan-2-yl)cyclohex-2-en-1-one?
The canonical SMILES for 2,3,5-tri(propan-2-yl)cyclohex-2-en-1-one is CC(C)C1=C(C(C)C)C(=O)CC(C(C)C)C1.
What is the InChIKey of 2,3,5-tri(propan-2-yl)cyclohex-2-en-1-one?
The InChIKey is GWMKSMGTXSIABL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O/c1-9(2)12-7-13(10(3)4)15(11(5)6)14(16)8-12/h9-12H,7-8H2,1-6H3.
What are the key properties of 2,3,5-tri(propan-2-yl)cyclohex-2-en-1-one?
2,3,5-tri(propan-2-yl)cyclohex-2-en-1-one has a molecular weight of 222.37 g/mol, XLogP of 4.23, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5-tri(propan-2-yl)cyclohex-2-en-1-one is sourced from PubChem (CID 171770113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).