3,3-dimethyl-1-[4-(2-oxopropyl)cyclohexyl]butan-2-one

C15H26O2 — CID 21340947

IUPAC3,3-dimethyl-1-[4-(2-oxopropyl)cyclohexyl]butan-2-one
SMILESCC(=O)CC1CCC(CC(=O)C(C)(C)C)CC1
InChIInChI=1S/C15H26O2/c1-11(16)9-12-5-7-13(8-6-12)10-14(17)15(2,3)4/h12-13H,5-10H2,1-4H3
InChIKeyXEBNRXJUGFDXLG-UHFFFAOYSA-N
MW238.37 g/mol
LogP3.78
Rot. Bonds4

About 3,3-dimethyl-1-[4-(2-oxopropyl)cyclohexyl]butan-2-one

3,3-dimethyl-1-[4-(2-oxopropyl)cyclohexyl]butan-2-one (PubChem CID 21340947) has the molecular formula C15H26O2 and a molecular weight of 238.37 g/mol. Its IUPAC name is 3,3-dimethyl-1-[4-(2-oxopropyl)cyclohexyl]butan-2-one.

Molecular Properties

Compound Name3,3-dimethyl-1-[4-(2-oxopropyl)cyclohexyl]butan-2-one
PubChem CID21340947
Molecular FormulaC15H26O2
Molecular Weight238.37 g/mol
Exact Mass238.19
IUPAC Name3,3-dimethyl-1-[4-(2-oxopropyl)cyclohexyl]butan-2-one
SMILESCC(=O)CC1CCC(CC(=O)C(C)(C)C)CC1
InChIInChI=1S/C15H26O2/c1-11(16)9-12-5-7-13(8-6-12)10-14(17)15(2,3)4/h12-13H,5-10H2,1-4H3
InChIKeyXEBNRXJUGFDXLG-UHFFFAOYSA-N
XLogP3.78
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.37
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[4-(1,1-dihydroxyethyl)cyclohexyl]propan-2-one
CID 174392366
1-cyclohexadecylpropan-2-one
CID 175123721
1-[4-[2-(4-methoxycyclohexyl)propan-2-yl]cyclohexyl]propan-2-one
CID 66804444
1-cyclopentyl-3,3,4,4-tetramethylpentan-2-one
CID 160740910
2-cyclopropyl-N-(3,3-dimethyl-2-oxobutyl)acetamide
CID 64991981
1-(1-acetylpiperidin-4-yl)propan-2-one
CID 20685211
3,3-dimethyl-1-(5-oxaspiro[3.5]nonan-8-yl)butan-2-one
CID 79894030
1-cyclohexyl-5,5-dimethylhexane-2,4-dione
CID 14227231
1-[1-(1-tert-butylpiperidine-4-carbonyl)piperidin-4-yl]-3,3-dimethylbutan-2-one
CID 170668413
1-[4-fluoro-4-(trifluoromethyl)cyclohexyl]propan-2-one
CID 84735782
1-(4-methanimidoylcyclohexyl)propan-2-one
CID 166884507
[3-(2-oxopropyl)cyclopentyl] acetate
CID 71394247

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-[4-(2-oxopropyl)cyclohexyl]butan-2-one?
The IUPAC name of 3,3-dimethyl-1-[4-(2-oxopropyl)cyclohexyl]butan-2-one (CID 21340947) is 3,3-dimethyl-1-[4-(2-oxopropyl)cyclohexyl]butan-2-one.
What is the SMILES notation for 3,3-dimethyl-1-[4-(2-oxopropyl)cyclohexyl]butan-2-one?
The canonical SMILES for 3,3-dimethyl-1-[4-(2-oxopropyl)cyclohexyl]butan-2-one is CC(=O)CC1CCC(CC(=O)C(C)(C)C)CC1.
What is the InChIKey of 3,3-dimethyl-1-[4-(2-oxopropyl)cyclohexyl]butan-2-one?
The InChIKey is XEBNRXJUGFDXLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O2/c1-11(16)9-12-5-7-13(8-6-12)10-14(17)15(2,3)4/h12-13H,5-10H2,1-4H3.
What are the key properties of 3,3-dimethyl-1-[4-(2-oxopropyl)cyclohexyl]butan-2-one?
3,3-dimethyl-1-[4-(2-oxopropyl)cyclohexyl]butan-2-one has a molecular weight of 238.37 g/mol, XLogP of 3.78, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-[4-(2-oxopropyl)cyclohexyl]butan-2-one is sourced from PubChem (CID 21340947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).