6-(furan-2-yl)hexane-2,4-dione

C10H12O3 — CID 155288881

IUPAC6-(furan-2-yl)hexane-2,4-dione
SMILESCC(=O)CC(=O)CCc1ccco1
InChIInChI=1S/C10H12O3/c1-8(11)7-9(12)4-5-10-3-2-6-13-10/h2-3,6H,4-5,7H2,1H3
InChIKeyPCMDAWSHYBLBLO-UHFFFAOYSA-N
MW180.20 g/mol
LogP1.76
Rot. Bonds5

About 6-(furan-2-yl)hexane-2,4-dione

6-(furan-2-yl)hexane-2,4-dione (PubChem CID 155288881) has the molecular formula C10H12O3 and a molecular weight of 180.20 g/mol. Its IUPAC name is 6-(furan-2-yl)hexane-2,4-dione.

Molecular Properties

Compound Name6-(furan-2-yl)hexane-2,4-dione
PubChem CID155288881
Molecular FormulaC10H12O3
Molecular Weight180.20 g/mol
Exact Mass180.08
IUPAC Name6-(furan-2-yl)hexane-2,4-dione
SMILESCC(=O)CC(=O)CCc1ccco1
InChIInChI=1S/C10H12O3/c1-8(11)7-9(12)4-5-10-3-2-6-13-10/h2-3,6H,4-5,7H2,1H3
InChIKeyPCMDAWSHYBLBLO-UHFFFAOYSA-N
XLogP1.76
TPSA47.28 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.20
LogP ≤ 51.76
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

ethyl 5-(furan-2-yl)-3-oxopentanoate
CID 10846117
3-(furan-2-yl)-N-(2-oxopropyl)propanamide
CID 64996773
1-(furan-2-yl)-5-methylhexan-3-one
CID 15073810
N-ethyl-3-(furan-2-yl)propanamide
CID 60690706
1-(furan-2-yl)hept-6-yn-3-one
CID 105100759
N-[4-(furan-2-yl)butan-2-yl]-3-oxobutanamide
CID 61251024
1-(4-tert-butylphenyl)-4-(furan-2-yl)butan-2-one
CID 105089444
4-ethyl-1-(furan-2-yl)hexan-3-one
CID 105117415
4-(furan-2-yl)-1-(4-iodophenyl)butan-2-one
CID 105103087
3-(furan-2-yl)-N-[(2R)-2-hydroxypropyl]propanamide
CID 83032070
methyl 3-[2-(furan-2-yl)ethyl-(3-methoxy-3-oxopropyl)amino]propanoate
CID 139215995
N-(2-bromoethyl)-3-(furan-2-yl)-N-methylpropanamide
CID 80659443

Frequently Asked Questions

What is the IUPAC name of 6-(furan-2-yl)hexane-2,4-dione?
The IUPAC name of 6-(furan-2-yl)hexane-2,4-dione (CID 155288881) is 6-(furan-2-yl)hexane-2,4-dione.
What is the SMILES notation for 6-(furan-2-yl)hexane-2,4-dione?
The canonical SMILES for 6-(furan-2-yl)hexane-2,4-dione is CC(=O)CC(=O)CCc1ccco1.
What is the InChIKey of 6-(furan-2-yl)hexane-2,4-dione?
The InChIKey is PCMDAWSHYBLBLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O3/c1-8(11)7-9(12)4-5-10-3-2-6-13-10/h2-3,6H,4-5,7H2,1H3.
What are the key properties of 6-(furan-2-yl)hexane-2,4-dione?
6-(furan-2-yl)hexane-2,4-dione has a molecular weight of 180.20 g/mol, XLogP of 1.76, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(furan-2-yl)hexane-2,4-dione is sourced from PubChem (CID 155288881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).