4-hydroxy-3-[1-(3-methylbutoxy)ethyl]cyclohexan-1-one

C13H24O3 — CID 134270908

IUPAC4-hydroxy-3-[1-(3-methylbutoxy)ethyl]cyclohexan-1-one
SMILESCC(C)CCOC(C)C1CC(=O)CCC1O
InChIInChI=1S/C13H24O3/c1-9(2)6-7-16-10(3)12-8-11(14)4-5-13(12)15/h9-10,12-13,15H,4-8H2,1-3H3
InChIKeyRLFQOMIWUHJHAD-UHFFFAOYSA-N
MW228.33 g/mol
LogP2.17
Rot. Bonds5

About 4-hydroxy-3-[1-(3-methylbutoxy)ethyl]cyclohexan-1-one

4-hydroxy-3-[1-(3-methylbutoxy)ethyl]cyclohexan-1-one (PubChem CID 134270908) has the molecular formula C13H24O3 and a molecular weight of 228.33 g/mol. Its IUPAC name is 4-hydroxy-3-[1-(3-methylbutoxy)ethyl]cyclohexan-1-one.

Molecular Properties

Compound Name4-hydroxy-3-[1-(3-methylbutoxy)ethyl]cyclohexan-1-one
PubChem CID134270908
Molecular FormulaC13H24O3
Molecular Weight228.33 g/mol
Exact Mass228.17
IUPAC Name4-hydroxy-3-[1-(3-methylbutoxy)ethyl]cyclohexan-1-one
SMILESCC(C)CCOC(C)C1CC(=O)CCC1O
InChIInChI=1S/C13H24O3/c1-9(2)6-7-16-10(3)12-8-11(14)4-5-13(12)15/h9-10,12-13,15H,4-8H2,1-3H3
InChIKeyRLFQOMIWUHJHAD-UHFFFAOYSA-N
XLogP2.17
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.33
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-[1-(3-methylbutoxy)ethyl]cyclohexan-1-one?
The IUPAC name of 4-hydroxy-3-[1-(3-methylbutoxy)ethyl]cyclohexan-1-one (CID 134270908) is 4-hydroxy-3-[1-(3-methylbutoxy)ethyl]cyclohexan-1-one.
What is the SMILES notation for 4-hydroxy-3-[1-(3-methylbutoxy)ethyl]cyclohexan-1-one?
The canonical SMILES for 4-hydroxy-3-[1-(3-methylbutoxy)ethyl]cyclohexan-1-one is CC(C)CCOC(C)C1CC(=O)CCC1O.
What is the InChIKey of 4-hydroxy-3-[1-(3-methylbutoxy)ethyl]cyclohexan-1-one?
The InChIKey is RLFQOMIWUHJHAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O3/c1-9(2)6-7-16-10(3)12-8-11(14)4-5-13(12)15/h9-10,12-13,15H,4-8H2,1-3H3.
What are the key properties of 4-hydroxy-3-[1-(3-methylbutoxy)ethyl]cyclohexan-1-one?
4-hydroxy-3-[1-(3-methylbutoxy)ethyl]cyclohexan-1-one has a molecular weight of 228.33 g/mol, XLogP of 2.17, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-[1-(3-methylbutoxy)ethyl]cyclohexan-1-one is sourced from PubChem (CID 134270908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).