3-(3-methoxybutanoyl)-2,4,4-trimethylcyclohex-2-en-1-one

C14H22O3 — CID 16751936

IUPAC3-(3-methoxybutanoyl)-2,4,4-trimethylcyclohex-2-en-1-one
SMILESCOC(C)CC(=O)C1=C(C)C(=O)CCC1(C)C
InChIInChI=1S/C14H22O3/c1-9(17-5)8-12(16)13-10(2)11(15)6-7-14(13,3)4/h9H,6-8H2,1-5H3
InChIKeyWNHDKIYPKLLMQE-UHFFFAOYSA-N
MW238.33 g/mol
LogP2.69
Rot. Bonds4

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

3-(3-methoxybutanoyl)-2,4,4-trimethylcyclohex-2-en-1-one (PubChem CID 16751936) has the molecular formula C14H22O3 and a molecular weight of 238.33 g/mol. Its IUPAC name is 3-(3-methoxybutanoyl)-2,4,4-trimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name3-(3-methoxybutanoyl)-2,4,4-trimethylcyclohex-2-en-1-one
PubChem CID16751936
Molecular FormulaC14H22O3
Molecular Weight238.33 g/mol
Exact Mass238.16
IUPAC Name3-(3-methoxybutanoyl)-2,4,4-trimethylcyclohex-2-en-1-one
SMILESCOC(C)CC(=O)C1=C(C)C(=O)CCC1(C)C
InChIInChI=1S/C14H22O3/c1-9(17-5)8-12(16)13-10(2)11(15)6-7-14(13,3)4/h9H,6-8H2,1-5H3
InChIKeyWNHDKIYPKLLMQE-UHFFFAOYSA-N
XLogP2.69
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-Cyclohexen-1-one, 3-(3-hydroxybutyl)-2,4,4-trimethyl-
CID 520295
3-[(3S)-3-hydroxybutyl]-2,4,4-trimethylcyclohex-2-en-1-one
CID 14086374
2-Acetyl-5,5-dimethyl-3-methoxy-2-cyclohexene-1-one
CID 12768999
5-Ethoxy-3-(2-methoxyethyl)-6,6-dimethylcyclohex-2-enone
CID 21580152
Methyl 3-oxo-5-(2,6,6-trimethylcyclohexen-1-yl)pentanoate
CID 11054145
4-(2,6,6-Trimethyl-3-oxocyclohexen-1-yl)butan-2-yl acetate
CID 22161043
2,6,6-Trimethyl-1-[3-hydroxy-butan-1-oyl]-cyclohex-1-ene
CID 23457004
(8aR)-8a-(methoxymethyl)-5-methyl-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione
CID 12939570
[4-Oxo-3-[(2,6,6-trimethylcyclohexen-1-yl)methyl]pentan-2-yl] acetate
CID 14711404
Methyl-5-methoxyisopropylcyclohexa-2-enone
CID 129708072
Methyl 3-oxo-2-[(2,6,6-trimethylcyclohexen-1-yl)methyl]butanoate
CID 135038203
1-Butanone, 3-hydroxy-1-(4-hydroxy-2,6,6-trimethyl-1-cyclohexen-1-yl)-
CID 147918

Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxybutanoyl)-2,4,4-trimethylcyclohex-2-en-1-one?
The IUPAC name of 3-(3-methoxybutanoyl)-2,4,4-trimethylcyclohex-2-en-1-one (CID 16751936) is 3-(3-methoxybutanoyl)-2,4,4-trimethylcyclohex-2-en-1-one.
What is the SMILES notation for 3-(3-methoxybutanoyl)-2,4,4-trimethylcyclohex-2-en-1-one?
The canonical SMILES for 3-(3-methoxybutanoyl)-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-(3-methoxybutanoyl)-2,4,4-trimethylcyclohex-2-en-1-one?
The InChIKey is WNHDKIYPKLLMQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O3/c1-9(17-5)8-12(16)13-10(2)11(15)6-7-14(13,3)4/h9H,6-8H2,1-5H3.
What are the key properties of 3-(3-methoxybutanoyl)-2,4,4-trimethylcyclohex-2-en-1-one?
3-(3-methoxybutanoyl)-2,4,4-trimethylcyclohex-2-en-1-one has a molecular weight of 238.33 g/mol, XLogP of 2.69, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxybutanoyl)-2,4,4-trimethylcyclohex-2-en-1-one is sourced from PubChem (CID 16751936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).