1-(4-ethylphenyl)hexane-1,3-dione

C14H18O2 — CID 61393286

IUPAC1-(4-ethylphenyl)hexane-1,3-dione
SMILESCCCC(=O)CC(=O)c1ccc(CC)cc1
InChIInChI=1S/C14H18O2/c1-3-5-13(15)10-14(16)12-8-6-11(4-2)7-9-12/h6-9H,3-5,10H2,1-2H3
InChIKeyBPVJKOMSOHYOFD-UHFFFAOYSA-N
MW218.30 g/mol
LogP3.19
Rot. Bonds6

About 1-(4-ethylphenyl)hexane-1,3-dione

1-(4-ethylphenyl)hexane-1,3-dione (PubChem CID 61393286) has the molecular formula C14H18O2 and a molecular weight of 218.30 g/mol. Its IUPAC name is 1-(4-ethylphenyl)hexane-1,3-dione.

Molecular Properties

Compound Name1-(4-ethylphenyl)hexane-1,3-dione
PubChem CID61393286
Molecular FormulaC14H18O2
Molecular Weight218.30 g/mol
Exact Mass218.13
IUPAC Name1-(4-ethylphenyl)hexane-1,3-dione
SMILESCCCC(=O)CC(=O)c1ccc(CC)cc1
InChIInChI=1S/C14H18O2/c1-3-5-13(15)10-14(16)12-8-6-11(4-2)7-9-12/h6-9H,3-5,10H2,1-2H3
InChIKeyBPVJKOMSOHYOFD-UHFFFAOYSA-N
XLogP3.19
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(4-propan-2-ylphenyl)hexane-1,3-dione
CID 61393311
1-[4-(3-oxononanoyl)phenyl]nonane-1,3-dione
CID 101015760
1-(4-ethylphenyl)-3-methylidenepentan-1-one
CID 66044562
5-methoxy-1-(4-propylphenyl)pentane-1,3-dione
CID 43321437
3-(ethylamino)-1-(4-ethylphenyl)propan-1-one
CID 94255299
1-(4-ethylphenyl)-3-(4-methoxyphenyl)propane-1,3-dione
CID 18428800
1-[4-(4-pentylphenyl)phenyl]heptane-1,3-dione
CID 20503237
1-[4-(4-ethylphenyl)phenyl]-4,4,4-trifluorobutane-1,3-dione
CID 20503065
2-amino-1-(4-ethylphenyl)ethanone
CID 19427259
1-(4-ethylphenyl)-4,4-dimethylpentan-1-one
CID 62621696
1-(4-ethoxyphenyl)-3-(4-ethylphenyl)propane-1,3-dione
CID 18428768
1-(4-ethylphenyl)-3-propoxypropan-1-one
CID 105085935

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethylphenyl)hexane-1,3-dione?
The IUPAC name of 1-(4-ethylphenyl)hexane-1,3-dione (CID 61393286) is 1-(4-ethylphenyl)hexane-1,3-dione.
What is the SMILES notation for 1-(4-ethylphenyl)hexane-1,3-dione?
The canonical SMILES for 1-(4-ethylphenyl)hexane-1,3-dione is CCCC(=O)CC(=O)c1ccc(CC)cc1.
What is the InChIKey of 1-(4-ethylphenyl)hexane-1,3-dione?
The InChIKey is BPVJKOMSOHYOFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O2/c1-3-5-13(15)10-14(16)12-8-6-11(4-2)7-9-12/h6-9H,3-5,10H2,1-2H3.
What are the key properties of 1-(4-ethylphenyl)hexane-1,3-dione?
1-(4-ethylphenyl)hexane-1,3-dione has a molecular weight of 218.30 g/mol, XLogP of 3.19, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethylphenyl)hexane-1,3-dione is sourced from PubChem (CID 61393286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).