3-[2-(1,3-dioxolan-2-yl)ethyl]-2H-furan-5-one

C9H12O4 — CID 86176939

IUPAC3-[2-(1,3-dioxolan-2-yl)ethyl]-2H-furan-5-one
SMILESO=C1C=C(CCC2OCCO2)CO1
InChIInChI=1S/C9H12O4/c10-8-5-7(6-13-8)1-2-9-11-3-4-12-9/h5,9H,1-4,6H2
InChIKeyRECRARJQVMGCFQ-UHFFFAOYSA-N
MW184.19 g/mol
LogP0.62
Rot. Bonds3

About 3-[2-(1,3-dioxolan-2-yl)ethyl]-2H-furan-5-one

3-[2-(1,3-dioxolan-2-yl)ethyl]-2H-furan-5-one (PubChem CID 86176939) has the molecular formula C9H12O4 and a molecular weight of 184.19 g/mol. Its IUPAC name is 3-[2-(1,3-dioxolan-2-yl)ethyl]-2H-furan-5-one.

Molecular Properties

Compound Name3-[2-(1,3-dioxolan-2-yl)ethyl]-2H-furan-5-one
PubChem CID86176939
Molecular FormulaC9H12O4
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Name3-[2-(1,3-dioxolan-2-yl)ethyl]-2H-furan-5-one
SMILESO=C1C=C(CCC2OCCO2)CO1
InChIInChI=1S/C9H12O4/c10-8-5-7(6-13-8)1-2-9-11-3-4-12-9/h5,9H,1-4,6H2
InChIKeyRECRARJQVMGCFQ-UHFFFAOYSA-N
XLogP0.62
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 50.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (2E)-2-(1,4-dioxaspiro[4.4]nonan-9-ylidene)acetate
CID 5387033
(2E)-5-(1,3-Dioxolan-2-YL)-3-methyl-2-pentenyl acetate
CID 10262675
methyl (2Z,6Z)-9-(1,3-dioxolan-2-yl)-3,7-dimethylnona-2,6-dienoate
CID 52920533
6-[3-(1,3-Dioxolan-2-yl)propyl]-2,2-dimethyl-1,3-dioxin-4-one
CID 10586238
methyl (E)-3-methyl-6-(oxan-2-yloxy)hex-2-enoate
CID 12454417
ethyl (E)-3-methyl-6-(oxan-2-yloxy)hex-2-enoate
CID 12824066
3-(1,3-dioxolan-2-yl)-4-methyl-2-prop-2-enyl-2H-furan-5-one
CID 21037698
Ethyl 3-methyl-6-(oxan-2-yloxy)hex-2-enoate
CID 54300011
ethyl (E)-3-[2-(1,3-dioxolan-2-yl)ethyl]hex-2-enoate
CID 71157864
ethyl (2E)-2-(1,4-dioxaspiro[4.4]nonan-8-ylidene)acetate
CID 140433542
2-Methoxy-3-propyl-2H-furan-5-one
CID 163897185
(2-Oxo-1,3-dioxolan-4-yl) 2-methylhept-2-enoate
CID 175124865

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1,3-dioxolan-2-yl)ethyl]-2H-furan-5-one?
The IUPAC name of 3-[2-(1,3-dioxolan-2-yl)ethyl]-2H-furan-5-one (CID 86176939) is 3-[2-(1,3-dioxolan-2-yl)ethyl]-2H-furan-5-one.
What is the SMILES notation for 3-[2-(1,3-dioxolan-2-yl)ethyl]-2H-furan-5-one?
The canonical SMILES for 3-[2-(1,3-dioxolan-2-yl)ethyl]-2H-furan-5-one is O=C1C=C(CCC2OCCO2)CO1.
What is the InChIKey of 3-[2-(1,3-dioxolan-2-yl)ethyl]-2H-furan-5-one?
The InChIKey is RECRARJQVMGCFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O4/c10-8-5-7(6-13-8)1-2-9-11-3-4-12-9/h5,9H,1-4,6H2.
What are the key properties of 3-[2-(1,3-dioxolan-2-yl)ethyl]-2H-furan-5-one?
3-[2-(1,3-dioxolan-2-yl)ethyl]-2H-furan-5-one has a molecular weight of 184.19 g/mol, XLogP of 0.62, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1,3-dioxolan-2-yl)ethyl]-2H-furan-5-one is sourced from PubChem (CID 86176939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).