1-cyclohexyl-3-ethoxybutan-2-one

C12H22O2 — CID 552107

IUPAC1-cyclohexyl-3-ethoxybutan-2-one
SMILESCCOC(C)C(=O)CC1CCCCC1
InChIInChI=1S/C12H22O2/c1-3-14-10(2)12(13)9-11-7-5-4-6-8-11/h10-11H,3-9H2,1-2H3
InChIKeyOSUQBOYBODOLJQ-UHFFFAOYSA-N
MW198.31 g/mol
LogP2.95
Rot. Bonds5

About 1-cyclohexyl-3-ethoxybutan-2-one

1-cyclohexyl-3-ethoxybutan-2-one (PubChem CID 552107) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is 1-cyclohexyl-3-ethoxybutan-2-one.

Molecular Properties

Compound Name1-cyclohexyl-3-ethoxybutan-2-one
PubChem CID552107
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Name1-cyclohexyl-3-ethoxybutan-2-one
SMILESCCOC(C)C(=O)CC1CCCCC1
InChIInChI=1S/C12H22O2/c1-3-14-10(2)12(13)9-11-7-5-4-6-8-11/h10-11H,3-9H2,1-2H3
InChIKeyOSUQBOYBODOLJQ-UHFFFAOYSA-N
XLogP2.95
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-ethoxybutan-2-one?
The IUPAC name of 1-cyclohexyl-3-ethoxybutan-2-one (CID 552107) is 1-cyclohexyl-3-ethoxybutan-2-one.
What is the SMILES notation for 1-cyclohexyl-3-ethoxybutan-2-one?
The canonical SMILES for 1-cyclohexyl-3-ethoxybutan-2-one is CCOC(C)C(=O)CC1CCCCC1.
What is the InChIKey of 1-cyclohexyl-3-ethoxybutan-2-one?
The InChIKey is OSUQBOYBODOLJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2/c1-3-14-10(2)12(13)9-11-7-5-4-6-8-11/h10-11H,3-9H2,1-2H3.
What are the key properties of 1-cyclohexyl-3-ethoxybutan-2-one?
1-cyclohexyl-3-ethoxybutan-2-one has a molecular weight of 198.31 g/mol, XLogP of 2.95, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-ethoxybutan-2-one is sourced from PubChem (CID 552107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).