3-(1-butoxyethenyl)furan-2,5-dione

C10H12O4 — CID 139633624

IUPAC3-(1-butoxyethenyl)furan-2,5-dione
SMILESC=C(OCCCC)C1=CC(=O)OC1=O
InChIInChI=1S/C10H12O4/c1-3-4-5-13-7(2)8-6-9(11)14-10(8)12/h6H,2-5H2,1H3
InChIKeyWSOGKUKMQRQMLS-UHFFFAOYSA-N
MW196.20 g/mol
LogP1.33
Rot. Bonds5

About 3-(1-butoxyethenyl)furan-2,5-dione

3-(1-butoxyethenyl)furan-2,5-dione (PubChem CID 139633624) has the molecular formula C10H12O4 and a molecular weight of 196.20 g/mol. Its IUPAC name is 3-(1-butoxyethenyl)furan-2,5-dione.

Molecular Properties

Compound Name3-(1-butoxyethenyl)furan-2,5-dione
PubChem CID139633624
Molecular FormulaC10H12O4
Molecular Weight196.20 g/mol
Exact Mass196.07
IUPAC Name3-(1-butoxyethenyl)furan-2,5-dione
SMILESC=C(OCCCC)C1=CC(=O)OC1=O
InChIInChI=1S/C10H12O4/c1-3-4-5-13-7(2)8-6-9(11)14-10(8)12/h6H,2-5H2,1H3
InChIKeyWSOGKUKMQRQMLS-UHFFFAOYSA-N
XLogP1.33
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.20
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 3-(1-butoxyethenyl)furan-2,5-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 4-methyl-2-oxo-2H-pyran-6-acetate
CID 21149526
2H-Pyran-5-carboxylic acid, 4-methoxy-6-methyl-2-oxo-, methyl ester
CID 540084
Diethyl (2-ethoxy-prop-2-enylidene)malonate
CID 15367017
3-(Methoxycarbonyl)-5-(ethoxycarbonyl)-6-methyl-2-pyrone
CID 13537721
2H-Pyran-5-carboxylic acid, 4-methoxy-6-methyl-2-oxo-, ethyl ester
CID 540037
ethyl 4-ethoxy-2-oxo-2H-pyran-5-carboxylate
CID 14591481
Diethyl 2-oxopyran-3,4-dicarboxylate
CID 17972316
Furo[2,3-c]furan-2,4-dione
CID 21328105
(4,6-Dimethyl-2-oxopyran-3-yl)methyl 2-methylprop-2-enoate
CID 54090036
Propyl 3-(oxomethylidene)-6-propoxycyclohexa-1,5-diene-1-carboxylate
CID 87601617
ethyl (2E,4E)-2-(1-ethoxyethenyl)-5-methoxypenta-2,4-dienoate
CID 89305304
[3-(2-Methyl-6-oxopyran-4-yl)oxy-3-oxopropyl] 2-methylprop-2-enoate
CID 121308465

Frequently Asked Questions

What is the IUPAC name of 3-(1-butoxyethenyl)furan-2,5-dione?
The IUPAC name of 3-(1-butoxyethenyl)furan-2,5-dione (CID 139633624) is 3-(1-butoxyethenyl)furan-2,5-dione.
What is the SMILES notation for 3-(1-butoxyethenyl)furan-2,5-dione?
The canonical SMILES for 3-(1-butoxyethenyl)furan-2,5-dione is C=C(OCCCC)C1=CC(=O)OC1=O.
What is the InChIKey of 3-(1-butoxyethenyl)furan-2,5-dione?
The InChIKey is WSOGKUKMQRQMLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O4/c1-3-4-5-13-7(2)8-6-9(11)14-10(8)12/h6H,2-5H2,1H3.
What are the key properties of 3-(1-butoxyethenyl)furan-2,5-dione?
3-(1-butoxyethenyl)furan-2,5-dione has a molecular weight of 196.20 g/mol, XLogP of 1.33, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-butoxyethenyl)furan-2,5-dione is sourced from PubChem (CID 139633624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).