[6-(2-methylcyclohex-2-en-1-yl)-5-oxo-2H-pyran-2-yl]methyl acetate

C15H20O4 — CID 14802848

IUPAC[6-(2-methylcyclohex-2-en-1-yl)-5-oxo-2H-pyran-2-yl]methyl acetate
SMILESCC(=O)OCC1C=CC(=O)C(C2CCCC=C2C)O1
InChIInChI=1S/C15H20O4/c1-10-5-3-4-6-13(10)15-14(17)8-7-12(19-15)9-18-11(2)16/h5,7-8,12-13,15H,3-4,6,9H2,1-2H3
InChIKeyXKMMCWAIKADCLO-UHFFFAOYSA-N
MW264.32 g/mol
LogP2.19
Rot. Bonds3

About [6-(2-methylcyclohex-2-en-1-yl)-5-oxo-2H-pyran-2-yl]methyl acetate

[6-(2-methylcyclohex-2-en-1-yl)-5-oxo-2H-pyran-2-yl]methyl acetate (PubChem CID 14802848) has the molecular formula C15H20O4 and a molecular weight of 264.32 g/mol. Its IUPAC name is [6-(2-methylcyclohex-2-en-1-yl)-5-oxo-2H-pyran-2-yl]methyl acetate.

Molecular Properties

Compound Name[6-(2-methylcyclohex-2-en-1-yl)-5-oxo-2H-pyran-2-yl]methyl acetate
PubChem CID14802848
Molecular FormulaC15H20O4
Molecular Weight264.32 g/mol
Exact Mass264.14
IUPAC Name[6-(2-methylcyclohex-2-en-1-yl)-5-oxo-2H-pyran-2-yl]methyl acetate
SMILESCC(=O)OCC1C=CC(=O)C(C2CCCC=C2C)O1
InChIInChI=1S/C15H20O4/c1-10-5-3-4-6-13(10)15-14(17)8-7-12(19-15)9-18-11(2)16/h5,7-8,12-13,15H,3-4,6,9H2,1-2H3
InChIKeyXKMMCWAIKADCLO-UHFFFAOYSA-N
XLogP2.19
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Kcg 10
CID 126849
[(2S,6R)-2-(2-methylcyclohex-2-en-1-yl)-5-oxo-2H-pyran-6-yl]methyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
CID 44376036
[(2S)-5-oxo-2H-pyran-2-yl]methyl octanoate
CID 145961807
(3E,6S,16R)-6-methoxy-3,16-dimethyl-1-oxacyclohexadec-3-ene-2,5-dione
CID 56660110
[(4S,5S,7Z,10R,11R)-7-methyl-6,9,13-trioxo-4,10-bis(prop-1-en-2-yl)-12-oxabicyclo[9.2.1]tetradeca-1(14),7-dien-5-yl] acetate
CID 11560083
2-methyl-6-(2-methylcyclohex-2-en-1-yl)-2H-pyran-5-one
CID 14802850
[(2S,6R)-2-(2-methylcyclohex-2-en-1-yl)-5-oxo-2H-pyran-6-yl]methyl butanoate
CID 44376021
[(2S,6R)-2-(2-methylcyclohex-2-en-1-yl)-5-oxo-2H-pyran-6-yl]methyl acetate
CID 44376039
[(2S,6R)-2-(2-methylcyclohex-2-en-1-yl)-5-oxo-2H-pyran-6-yl]methyl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
CID 44376052
[(2S,6R)-2-(2-methylcyclohex-2-en-1-yl)-5-oxo-2H-pyran-6-yl]methyl (Z)-octadec-9-enoate
CID 44376078
[(2R,6R)-2-(cyclohexen-1-ylmethyl)-5-oxo-2H-pyran-6-yl]methyl (Z)-octadec-9-enoate
CID 44376218
[(2R,6R)-2-(cyclohexen-1-ylmethyl)-5-oxo-2H-pyran-6-yl]methyl butanoate
CID 44376483

Frequently Asked Questions

What is the IUPAC name of [6-(2-methylcyclohex-2-en-1-yl)-5-oxo-2H-pyran-2-yl]methyl acetate?
The IUPAC name of [6-(2-methylcyclohex-2-en-1-yl)-5-oxo-2H-pyran-2-yl]methyl acetate (CID 14802848) is [6-(2-methylcyclohex-2-en-1-yl)-5-oxo-2H-pyran-2-yl]methyl acetate.
What is the SMILES notation for [6-(2-methylcyclohex-2-en-1-yl)-5-oxo-2H-pyran-2-yl]methyl acetate?
The canonical SMILES for [6-(2-methylcyclohex-2-en-1-yl)-5-oxo-2H-pyran-2-yl]methyl acetate is CC(=O)OCC1C=CC(=O)C(C2CCCC=C2C)O1.
What is the InChIKey of [6-(2-methylcyclohex-2-en-1-yl)-5-oxo-2H-pyran-2-yl]methyl acetate?
The InChIKey is XKMMCWAIKADCLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O4/c1-10-5-3-4-6-13(10)15-14(17)8-7-12(19-15)9-18-11(2)16/h5,7-8,12-13,15H,3-4,6,9H2,1-2H3.
What are the key properties of [6-(2-methylcyclohex-2-en-1-yl)-5-oxo-2H-pyran-2-yl]methyl acetate?
[6-(2-methylcyclohex-2-en-1-yl)-5-oxo-2H-pyran-2-yl]methyl acetate has a molecular weight of 264.32 g/mol, XLogP of 2.19, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(2-methylcyclohex-2-en-1-yl)-5-oxo-2H-pyran-2-yl]methyl acetate is sourced from PubChem (CID 14802848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).