5-(4-methoxy-5-methyl-6-oxopyran-2-yl)-3-methylhex-4-enoic acid

C14H18O5 — CID 75061205

IUPAC5-(4-methoxy-5-methyl-6-oxopyran-2-yl)-3-methylhex-4-enoic acid
SMILESCOc1cc(C(C)=CC(C)CC(=O)O)oc(=O)c1C
InChIInChI=1S/C14H18O5/c1-8(6-13(15)16)5-9(2)11-7-12(18-4)10(3)14(17)19-11/h5,7-8H,6H2,1-4H3,(H,15,16)
InChIKeyMPAYQRIVOSEDQH-UHFFFAOYSA-N
MW266.29 g/mol
LogP2.47
Rot. Bonds5

About 5-(4-methoxy-5-methyl-6-oxopyran-2-yl)-3-methylhex-4-enoic acid

5-(4-methoxy-5-methyl-6-oxopyran-2-yl)-3-methylhex-4-enoic acid (PubChem CID 75061205) has the molecular formula C14H18O5 and a molecular weight of 266.29 g/mol. Its IUPAC name is 5-(4-methoxy-5-methyl-6-oxopyran-2-yl)-3-methylhex-4-enoic acid.

Molecular Properties

Compound Name5-(4-methoxy-5-methyl-6-oxopyran-2-yl)-3-methylhex-4-enoic acid
PubChem CID75061205
Molecular FormulaC14H18O5
Molecular Weight266.29 g/mol
Exact Mass266.12
IUPAC Name5-(4-methoxy-5-methyl-6-oxopyran-2-yl)-3-methylhex-4-enoic acid
SMILESCOc1cc(C(C)=CC(C)CC(=O)O)oc(=O)c1C
InChIInChI=1S/C14H18O5/c1-8(6-13(15)16)5-9(2)11-7-12(18-4)10(3)14(17)19-11/h5,7-8H,6H2,1-4H3,(H,15,16)
InChIKeyMPAYQRIVOSEDQH-UHFFFAOYSA-N
XLogP2.47
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.29
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(5S)-7-(4-methoxy-5-methyl-6-oxopyran-2-yl)-5-methyloct-6-enoic acid
CID 163060152
4-methoxy-3-methyl-6-[(E,4R)-4-methylhex-2-en-2-yl]pyran-2-one
CID 163072280
4-methoxy-3-methyl-6-(4-methylpent-2-en-2-yl)pyran-2-one
CID 162940800
11-(4-methoxy-5-methyl-6-oxopyran-2-yl)-9-methyldodeca-2,4,6,10-tetraenoic acid
CID 163110607
(E,3S)-5-(4-methoxy-6-oxopyran-2-yl)-3-methylhex-4-enoic acid
CID 100623149
5-(4-methoxy-6-oxopyran-2-yl)-3-methylhex-4-enoic acid
CID 156603053
6-[(E)-4-hydroxybut-2-en-2-yl]-4-methoxy-3-methylpyran-2-one
CID 135563708
6-[(Z)-1-[(2S,3S)-2,3-dimethyloxiran-2-yl]prop-1-en-2-yl]-4-methoxy-3-methylpyran-2-one
CID 162959203
6-[(Z)-1-(2,3-dimethyloxiran-2-yl)prop-1-en-2-yl]-4-methoxy-3-methylpyran-2-one
CID 102217554
6-[1-[(2S,3S)-2,3-dimethyloxiran-2-yl]prop-1-en-2-yl]-4-methoxy-3-methylpyran-2-one
CID 162959204
2-methoxy-3-methyl-6-[(E,4S)-4-methylhex-2-en-2-yl]pyran-4-one
CID 146682271
6-(7-hydroxy-4,6-dimethylhepta-2,4-dien-2-yl)-4-methoxy-5-methylpyran-2-one
CID 75130823

Frequently Asked Questions

What is the IUPAC name of 5-(4-methoxy-5-methyl-6-oxopyran-2-yl)-3-methylhex-4-enoic acid?
The IUPAC name of 5-(4-methoxy-5-methyl-6-oxopyran-2-yl)-3-methylhex-4-enoic acid (CID 75061205) is 5-(4-methoxy-5-methyl-6-oxopyran-2-yl)-3-methylhex-4-enoic acid.
What is the SMILES notation for 5-(4-methoxy-5-methyl-6-oxopyran-2-yl)-3-methylhex-4-enoic acid?
The canonical SMILES for 5-(4-methoxy-5-methyl-6-oxopyran-2-yl)-3-methylhex-4-enoic acid is COc1cc(C(C)=CC(C)CC(=O)O)oc(=O)c1C.
What is the InChIKey of 5-(4-methoxy-5-methyl-6-oxopyran-2-yl)-3-methylhex-4-enoic acid?
The InChIKey is MPAYQRIVOSEDQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O5/c1-8(6-13(15)16)5-9(2)11-7-12(18-4)10(3)14(17)19-11/h5,7-8H,6H2,1-4H3,(H,15,16).
What are the key properties of 5-(4-methoxy-5-methyl-6-oxopyran-2-yl)-3-methylhex-4-enoic acid?
5-(4-methoxy-5-methyl-6-oxopyran-2-yl)-3-methylhex-4-enoic acid has a molecular weight of 266.29 g/mol, XLogP of 2.47, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methoxy-5-methyl-6-oxopyran-2-yl)-3-methylhex-4-enoic acid is sourced from PubChem (CID 75061205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).