4-methoxy-3-methyl-6-[(2E,4Z)-4-methylhexa-2,4-dien-2-yl]pyran-2-one

C14H18O3 — CID 102217555

IUPAC4-methoxy-3-methyl-6-[(2E,4Z)-4-methylhexa-2,4-dien-2-yl]pyran-2-one
SMILESC/C=C(C)\C=C(/C)c1cc(OC)c(C)c(=O)o1
InChIInChI=1S/C14H18O3/c1-6-9(2)7-10(3)12-8-13(16-5)11(4)14(15)17-12/h6-8H,1-5H3/b9-6-,10-7+
InChIKeySHJHZIUPBJKXFY-PCCLLEMOSA-N
MW234.29 g/mol
LogP3.33
Rot. Bonds3

About 4-methoxy-3-methyl-6-[(2E,4Z)-4-methylhexa-2,4-dien-2-yl]pyran-2-one

4-methoxy-3-methyl-6-[(2E,4Z)-4-methylhexa-2,4-dien-2-yl]pyran-2-one (PubChem CID 102217555) has the molecular formula C14H18O3 and a molecular weight of 234.29 g/mol. Its IUPAC name is 4-methoxy-3-methyl-6-[(2E,4Z)-4-methylhexa-2,4-dien-2-yl]pyran-2-one.

Molecular Properties

Compound Name4-methoxy-3-methyl-6-[(2E,4Z)-4-methylhexa-2,4-dien-2-yl]pyran-2-one
PubChem CID102217555
Molecular FormulaC14H18O3
Molecular Weight234.29 g/mol
Exact Mass234.13
IUPAC Name4-methoxy-3-methyl-6-[(2E,4Z)-4-methylhexa-2,4-dien-2-yl]pyran-2-one
SMILESC/C=C(C)\C=C(/C)c1cc(OC)c(C)c(=O)o1
InChIInChI=1S/C14H18O3/c1-6-9(2)7-10(3)12-8-13(16-5)11(4)14(15)17-12/h6-8H,1-5H3/b9-6-,10-7+
InChIKeySHJHZIUPBJKXFY-PCCLLEMOSA-N
XLogP3.33
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.29
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3-methyl-6-[(2E,4Z)-4-methylhexa-2,4-dien-2-yl]pyran-2-one?
The IUPAC name of 4-methoxy-3-methyl-6-[(2E,4Z)-4-methylhexa-2,4-dien-2-yl]pyran-2-one (CID 102217555) is 4-methoxy-3-methyl-6-[(2E,4Z)-4-methylhexa-2,4-dien-2-yl]pyran-2-one.
What is the SMILES notation for 4-methoxy-3-methyl-6-[(2E,4Z)-4-methylhexa-2,4-dien-2-yl]pyran-2-one?
The canonical SMILES for 4-methoxy-3-methyl-6-[(2E,4Z)-4-methylhexa-2,4-dien-2-yl]pyran-2-one is C/C=C(C)\C=C(/C)c1cc(OC)c(C)c(=O)o1.
What is the InChIKey of 4-methoxy-3-methyl-6-[(2E,4Z)-4-methylhexa-2,4-dien-2-yl]pyran-2-one?
The InChIKey is SHJHZIUPBJKXFY-PCCLLEMOSA-N. The full InChI is InChI=1S/C14H18O3/c1-6-9(2)7-10(3)12-8-13(16-5)11(4)14(15)17-12/h6-8H,1-5H3/b9-6-,10-7+.
What are the key properties of 4-methoxy-3-methyl-6-[(2E,4Z)-4-methylhexa-2,4-dien-2-yl]pyran-2-one?
4-methoxy-3-methyl-6-[(2E,4Z)-4-methylhexa-2,4-dien-2-yl]pyran-2-one has a molecular weight of 234.29 g/mol, XLogP of 3.33, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3-methyl-6-[(2E,4Z)-4-methylhexa-2,4-dien-2-yl]pyran-2-one is sourced from PubChem (CID 102217555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).