5-methoxy-1-(3-methylphenyl)pentane-1,3-dione

C13H16O3 — CID 61308941

IUPAC5-methoxy-1-(3-methylphenyl)pentane-1,3-dione
SMILESCOCCC(=O)CC(=O)c1cccc(C)c1
InChIInChI=1S/C13H16O3/c1-10-4-3-5-11(8-10)13(15)9-12(14)6-7-16-2/h3-5,8H,6-7,9H2,1-2H3
InChIKeyKRDPRLAZMRPPAH-UHFFFAOYSA-N
MW220.27 g/mol
LogP2.17
Rot. Bonds6

About 5-methoxy-1-(3-methylphenyl)pentane-1,3-dione

5-methoxy-1-(3-methylphenyl)pentane-1,3-dione (PubChem CID 61308941) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is 5-methoxy-1-(3-methylphenyl)pentane-1,3-dione.

Molecular Properties

Compound Name5-methoxy-1-(3-methylphenyl)pentane-1,3-dione
PubChem CID61308941
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Name5-methoxy-1-(3-methylphenyl)pentane-1,3-dione
SMILESCOCCC(=O)CC(=O)c1cccc(C)c1
InChIInChI=1S/C13H16O3/c1-10-4-3-5-11(8-10)13(15)9-12(14)6-7-16-2/h3-5,8H,6-7,9H2,1-2H3
InChIKeyKRDPRLAZMRPPAH-UHFFFAOYSA-N
XLogP2.17
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

5-ethoxy-1-(3-methylphenyl)pentane-1,3-dione
CID 61308565
methyl 6-(3-methylphenyl)-6-oxohexanoate
CID 146007506
1-(3-methylphenyl)butan-1-one
CID 4304992
2-(3-methoxypropylsulfonyl)-1-(3-methylphenyl)ethanone
CID 64637916
3-(methylamino)-1-(3-methylphenyl)propan-1-one
CID 83695895
4-(3-methylphenyl)-4-oxobutanoic acid
CID 2760002
1-(3-methylphenyl)-3-sulfanylpropan-1-one
CID 116830819
5-methoxy-1-(4-propylphenyl)pentane-1,3-dione
CID 43321437
1-(3-methylphenyl)-3-phenoxypropan-1-one
CID 60798241
2-[butan-2-yl(2-methoxyethyl)amino]-1-(3-methylphenyl)ethanone
CID 54999936
N'-[4-(2-methoxyethoxy)benzoyl]-3-methylbenzohydrazide
CID 17353579
5-methoxy-1-(4-propan-2-yloxyphenyl)pentane-1,3-dione
CID 43321414

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-1-(3-methylphenyl)pentane-1,3-dione?
The IUPAC name of 5-methoxy-1-(3-methylphenyl)pentane-1,3-dione (CID 61308941) is 5-methoxy-1-(3-methylphenyl)pentane-1,3-dione.
What is the SMILES notation for 5-methoxy-1-(3-methylphenyl)pentane-1,3-dione?
The canonical SMILES for 5-methoxy-1-(3-methylphenyl)pentane-1,3-dione is COCCC(=O)CC(=O)c1cccc(C)c1.
What is the InChIKey of 5-methoxy-1-(3-methylphenyl)pentane-1,3-dione?
The InChIKey is KRDPRLAZMRPPAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3/c1-10-4-3-5-11(8-10)13(15)9-12(14)6-7-16-2/h3-5,8H,6-7,9H2,1-2H3.
What are the key properties of 5-methoxy-1-(3-methylphenyl)pentane-1,3-dione?
5-methoxy-1-(3-methylphenyl)pentane-1,3-dione has a molecular weight of 220.27 g/mol, XLogP of 2.17, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-1-(3-methylphenyl)pentane-1,3-dione is sourced from PubChem (CID 61308941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).