3-(cyclohexa-1,5-dien-1-ylmethoxy)-2-methylpyran-4-one

C13H14O3 — CID 147618992

IUPAC3-(cyclohexa-1,5-dien-1-ylmethoxy)-2-methylpyran-4-one
SMILESCc1occc(=O)c1OCC1=CCCC=C1
InChIInChI=1S/C13H14O3/c1-10-13(12(14)7-8-15-10)16-9-11-5-3-2-4-6-11/h3,5-8H,2,4,9H2,1H3
InChIKeyGDMJWHFTVUGYRA-UHFFFAOYSA-N
MW218.25 g/mol
LogP2.60
Rot. Bonds3

About 3-(cyclohexa-1,5-dien-1-ylmethoxy)-2-methylpyran-4-one

3-(cyclohexa-1,5-dien-1-ylmethoxy)-2-methylpyran-4-one (PubChem CID 147618992) has the molecular formula C13H14O3 and a molecular weight of 218.25 g/mol. Its IUPAC name is 3-(cyclohexa-1,5-dien-1-ylmethoxy)-2-methylpyran-4-one.

Molecular Properties

Compound Name3-(cyclohexa-1,5-dien-1-ylmethoxy)-2-methylpyran-4-one
PubChem CID147618992
Molecular FormulaC13H14O3
Molecular Weight218.25 g/mol
Exact Mass218.09
IUPAC Name3-(cyclohexa-1,5-dien-1-ylmethoxy)-2-methylpyran-4-one
SMILESCc1occc(=O)c1OCC1=CCCC=C1
InChIInChI=1S/C13H14O3/c1-10-13(12(14)7-8-15-10)16-9-11-5-3-2-4-6-11/h3,5-8H,2,4,9H2,1H3
InChIKeyGDMJWHFTVUGYRA-UHFFFAOYSA-N
XLogP2.60
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(cyclohexa-1,5-dien-1-ylmethoxy)-2-methylpyran-4-one?
The IUPAC name of 3-(cyclohexa-1,5-dien-1-ylmethoxy)-2-methylpyran-4-one (CID 147618992) is 3-(cyclohexa-1,5-dien-1-ylmethoxy)-2-methylpyran-4-one.
What is the SMILES notation for 3-(cyclohexa-1,5-dien-1-ylmethoxy)-2-methylpyran-4-one?
The canonical SMILES for 3-(cyclohexa-1,5-dien-1-ylmethoxy)-2-methylpyran-4-one is Cc1occc(=O)c1OCC1=CCCC=C1.
What is the InChIKey of 3-(cyclohexa-1,5-dien-1-ylmethoxy)-2-methylpyran-4-one?
The InChIKey is GDMJWHFTVUGYRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O3/c1-10-13(12(14)7-8-15-10)16-9-11-5-3-2-4-6-11/h3,5-8H,2,4,9H2,1H3.
What are the key properties of 3-(cyclohexa-1,5-dien-1-ylmethoxy)-2-methylpyran-4-one?
3-(cyclohexa-1,5-dien-1-ylmethoxy)-2-methylpyran-4-one has a molecular weight of 218.25 g/mol, XLogP of 2.60, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclohexa-1,5-dien-1-ylmethoxy)-2-methylpyran-4-one is sourced from PubChem (CID 147618992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).