3-(1-hydroxy-3-methoxybutyl)-2,4,4-trimethylcyclohex-2-en-1-one

C14H24O3 — CID 16751938

IUPAC3-(1-hydroxy-3-methoxybutyl)-2,4,4-trimethylcyclohex-2-en-1-one
SMILESCOC(C)CC(O)C1=C(C)C(=O)CCC1(C)C
InChIInChI=1S/C14H24O3/c1-9(17-5)8-12(16)13-10(2)11(15)6-7-14(13,3)4/h9,12,16H,6-8H2,1-5H3
InChIKeyVZHCEOWJRVELQL-UHFFFAOYSA-N
MW240.34 g/mol
LogP2.48
Rot. Bonds4

About 3-(1-hydroxy-3-methoxybutyl)-2,4,4-trimethylcyclohex-2-en-1-one

3-(1-hydroxy-3-methoxybutyl)-2,4,4-trimethylcyclohex-2-en-1-one (PubChem CID 16751938) has the molecular formula C14H24O3 and a molecular weight of 240.34 g/mol. Its IUPAC name is 3-(1-hydroxy-3-methoxybutyl)-2,4,4-trimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name3-(1-hydroxy-3-methoxybutyl)-2,4,4-trimethylcyclohex-2-en-1-one
PubChem CID16751938
Molecular FormulaC14H24O3
Molecular Weight240.34 g/mol
Exact Mass240.17
IUPAC Name3-(1-hydroxy-3-methoxybutyl)-2,4,4-trimethylcyclohex-2-en-1-one
SMILESCOC(C)CC(O)C1=C(C)C(=O)CCC1(C)C
InChIInChI=1S/C14H24O3/c1-9(17-5)8-12(16)13-10(2)11(15)6-7-14(13,3)4/h9,12,16H,6-8H2,1-5H3
InChIKeyVZHCEOWJRVELQL-UHFFFAOYSA-N
XLogP2.48
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.34
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(1-hydroxy-3-methoxybutyl)-2,4,4-trimethylcyclohex-2-en-1-one?
The IUPAC name of 3-(1-hydroxy-3-methoxybutyl)-2,4,4-trimethylcyclohex-2-en-1-one (CID 16751938) is 3-(1-hydroxy-3-methoxybutyl)-2,4,4-trimethylcyclohex-2-en-1-one.
What is the SMILES notation for 3-(1-hydroxy-3-methoxybutyl)-2,4,4-trimethylcyclohex-2-en-1-one?
The canonical SMILES for 3-(1-hydroxy-3-methoxybutyl)-2,4,4-trimethylcyclohex-2-en-1-one is COC(C)CC(O)C1=C(C)C(=O)CCC1(C)C.
What is the InChIKey of 3-(1-hydroxy-3-methoxybutyl)-2,4,4-trimethylcyclohex-2-en-1-one?
The InChIKey is VZHCEOWJRVELQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O3/c1-9(17-5)8-12(16)13-10(2)11(15)6-7-14(13,3)4/h9,12,16H,6-8H2,1-5H3.
What are the key properties of 3-(1-hydroxy-3-methoxybutyl)-2,4,4-trimethylcyclohex-2-en-1-one?
3-(1-hydroxy-3-methoxybutyl)-2,4,4-trimethylcyclohex-2-en-1-one has a molecular weight of 240.34 g/mol, XLogP of 2.48, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-hydroxy-3-methoxybutyl)-2,4,4-trimethylcyclohex-2-en-1-one is sourced from PubChem (CID 16751938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).