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4-propan-2-yl-3-propan-2-yloxycyclohexan-1-one

C12H22O2 — CID 165497021

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC4-propan-2-yl-3-propan-2-yloxycyclohexan-1-one
SMILESCC(C)OC1CC(=O)CCC1C(C)C
InChIInChI=1S/C12H22O2/c1-8(2)11-6-5-10(13)7-12(11)14-9(3)4/h8-9,11-12H,5-7H2,1-4H3
InChIKeyMVEUDLWMPYGNGN-UHFFFAOYSA-N
MW198.31 g/mol
LogP2.81
Rot. Bonds3

About 4-propan-2-yl-3-propan-2-yloxycyclohexan-1-one

4-propan-2-yl-3-propan-2-yloxycyclohexan-1-one (PubChem CID 165497021) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is 4-propan-2-yl-3-propan-2-yloxycyclohexan-1-one.

Molecular Properties

Compound Name4-propan-2-yl-3-propan-2-yloxycyclohexan-1-one
PubChem CID165497021
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Name4-propan-2-yl-3-propan-2-yloxycyclohexan-1-one
SMILESCC(C)OC1CC(=O)CCC1C(C)C
InChIInChI=1S/C12H22O2/c1-8(2)11-6-5-10(13)7-12(11)14-9(3)4/h8-9,11-12H,5-7H2,1-4H3
InChIKeyMVEUDLWMPYGNGN-UHFFFAOYSA-N
XLogP2.81
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-propan-2-yl-3-propan-2-yloxycyclohexan-1-one?
The IUPAC name of 4-propan-2-yl-3-propan-2-yloxycyclohexan-1-one (CID 165497021) is 4-propan-2-yl-3-propan-2-yloxycyclohexan-1-one.
What is the SMILES notation for 4-propan-2-yl-3-propan-2-yloxycyclohexan-1-one?
The canonical SMILES for 4-propan-2-yl-3-propan-2-yloxycyclohexan-1-one is CC(C)OC1CC(=O)CCC1C(C)C.
What is the InChIKey of 4-propan-2-yl-3-propan-2-yloxycyclohexan-1-one?
The InChIKey is MVEUDLWMPYGNGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2/c1-8(2)11-6-5-10(13)7-12(11)14-9(3)4/h8-9,11-12H,5-7H2,1-4H3.
What are the key properties of 4-propan-2-yl-3-propan-2-yloxycyclohexan-1-one?
4-propan-2-yl-3-propan-2-yloxycyclohexan-1-one has a molecular weight of 198.31 g/mol, XLogP of 2.81, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propan-2-yl-3-propan-2-yloxycyclohexan-1-one is sourced from PubChem (CID 165497021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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