4-methoxy-3-methyl-6-[(1E,3E)-3-methyl-5-oxohexa-1,3-dienyl]pyran-2-one

C14H16O4 — CID 53483953

IUPAC4-methoxy-3-methyl-6-[(1E,3E)-3-methyl-5-oxohexa-1,3-dienyl]pyran-2-one
SMILESCOc1cc(/C=C/C(C)=C/C(C)=O)oc(=O)c1C
InChIInChI=1S/C14H16O4/c1-9(7-10(2)15)5-6-12-8-13(17-4)11(3)14(16)18-12/h5-8H,1-4H3/b6-5+,9-7+
InChIKeyQNRKTRKCMAQCAK-SBIWHPGTSA-N
MW248.28 g/mol
LogP2.51
Rot. Bonds4

About 4-methoxy-3-methyl-6-[(1E,3E)-3-methyl-5-oxohexa-1,3-dienyl]pyran-2-one

4-methoxy-3-methyl-6-[(1E,3E)-3-methyl-5-oxohexa-1,3-dienyl]pyran-2-one (PubChem CID 53483953) has the molecular formula C14H16O4 and a molecular weight of 248.28 g/mol. Its IUPAC name is 4-methoxy-3-methyl-6-[(1E,3E)-3-methyl-5-oxohexa-1,3-dienyl]pyran-2-one.

Molecular Properties

Compound Name4-methoxy-3-methyl-6-[(1E,3E)-3-methyl-5-oxohexa-1,3-dienyl]pyran-2-one
PubChem CID53483953
Molecular FormulaC14H16O4
Molecular Weight248.28 g/mol
Exact Mass248.10
IUPAC Name4-methoxy-3-methyl-6-[(1E,3E)-3-methyl-5-oxohexa-1,3-dienyl]pyran-2-one
SMILESCOc1cc(/C=C/C(C)=C/C(C)=O)oc(=O)c1C
InChIInChI=1S/C14H16O4/c1-9(7-10(2)15)5-6-12-8-13(17-4)11(3)14(16)18-12/h5-8H,1-4H3/b6-5+,9-7+
InChIKeyQNRKTRKCMAQCAK-SBIWHPGTSA-N
XLogP2.51
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

4-methoxy-5-methyl-6-(3-oxobut-1-enyl)pyran-2-one
CID 85167048
6-[(1Z,3E,5Z,7E)-8-(3,4-dihydroxy-2,4,5-trimethyloxolan-2-yl)-7-methylocta-1,3,5,7-tetraenyl]-4-methoxy-3-methylpyran-2-one
CID 131751044
(3E,5E)-6-(4-methoxyphenyl)-4-methylhexa-3,5-dien-2-one
CID 135073117
4-methoxy-3-methyl-6-(4-methylpent-2-en-2-yl)pyran-2-one
CID 162940800
6-[(E)-4-hydroxybut-2-en-2-yl]-4-methoxy-3-methylpyran-2-one
CID 135563708
5-(4-methoxy-5-methyl-6-oxopyran-2-yl)-3-methylhex-4-enoic acid
CID 75061205
4-methoxy-3-methyl-6-[(E,4R)-4-methylhex-2-en-2-yl]pyran-2-one
CID 163072280
6-[(Z)-1-(2,3-dimethyloxiran-2-yl)prop-1-en-2-yl]-4-methoxy-3-methylpyran-2-one
CID 102217554
6-[(Z)-1-[(2S,3S)-2,3-dimethyloxiran-2-yl]prop-1-en-2-yl]-4-methoxy-3-methylpyran-2-one
CID 162959203
6-[1-[(2S,3S)-2,3-dimethyloxiran-2-yl]prop-1-en-2-yl]-4-methoxy-3-methylpyran-2-one
CID 162959204
lithium (2E,4E,6E,8E)-9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoate
CID 23701574
11-(4-methoxy-5-methyl-6-oxopyran-2-yl)-9-methyldodeca-2,4,6,10-tetraenoic acid
CID 163110607

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3-methyl-6-[(1E,3E)-3-methyl-5-oxohexa-1,3-dienyl]pyran-2-one?
The IUPAC name of 4-methoxy-3-methyl-6-[(1E,3E)-3-methyl-5-oxohexa-1,3-dienyl]pyran-2-one (CID 53483953) is 4-methoxy-3-methyl-6-[(1E,3E)-3-methyl-5-oxohexa-1,3-dienyl]pyran-2-one.
What is the SMILES notation for 4-methoxy-3-methyl-6-[(1E,3E)-3-methyl-5-oxohexa-1,3-dienyl]pyran-2-one?
The canonical SMILES for 4-methoxy-3-methyl-6-[(1E,3E)-3-methyl-5-oxohexa-1,3-dienyl]pyran-2-one is COc1cc(/C=C/C(C)=C/C(C)=O)oc(=O)c1C.
What is the InChIKey of 4-methoxy-3-methyl-6-[(1E,3E)-3-methyl-5-oxohexa-1,3-dienyl]pyran-2-one?
The InChIKey is QNRKTRKCMAQCAK-SBIWHPGTSA-N. The full InChI is InChI=1S/C14H16O4/c1-9(7-10(2)15)5-6-12-8-13(17-4)11(3)14(16)18-12/h5-8H,1-4H3/b6-5+,9-7+.
What are the key properties of 4-methoxy-3-methyl-6-[(1E,3E)-3-methyl-5-oxohexa-1,3-dienyl]pyran-2-one?
4-methoxy-3-methyl-6-[(1E,3E)-3-methyl-5-oxohexa-1,3-dienyl]pyran-2-one has a molecular weight of 248.28 g/mol, XLogP of 2.51, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3-methyl-6-[(1E,3E)-3-methyl-5-oxohexa-1,3-dienyl]pyran-2-one is sourced from PubChem (CID 53483953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).