(5R)-3-methylidene-5-(3-oxobutyl)oxolan-2-one

C9H12O3 — CID 134954545

IUPAC(5R)-3-methylidene-5-(3-oxobutyl)oxolan-2-one
SMILESC=C1C[C@@H](CCC(C)=O)OC1=O
InChIInChI=1S/C9H12O3/c1-6-5-8(12-9(6)11)4-3-7(2)10/h8H,1,3-5H2,2H3/t8-/m1/s1
InChIKeyZJUXAJFLWSNQTK-MRVPVSSYSA-N
MW168.19 g/mol
LogP1.23
Rot. Bonds3

About (5R)-3-methylidene-5-(3-oxobutyl)oxolan-2-one

(5R)-3-methylidene-5-(3-oxobutyl)oxolan-2-one (PubChem CID 134954545) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is (5R)-3-methylidene-5-(3-oxobutyl)oxolan-2-one.

Molecular Properties

Compound Name(5R)-3-methylidene-5-(3-oxobutyl)oxolan-2-one
PubChem CID134954545
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Name(5R)-3-methylidene-5-(3-oxobutyl)oxolan-2-one
SMILESC=C1C[C@@H](CCC(C)=O)OC1=O
InChIInChI=1S/C9H12O3/c1-6-5-8(12-9(6)11)4-3-7(2)10/h8H,1,3-5H2,2H3/t8-/m1/s1
InChIKeyZJUXAJFLWSNQTK-MRVPVSSYSA-N
XLogP1.23
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

5-Ethyl-3-methylene-dihydro-furan-2-one
CID 10725353
5-Butyl-3-methylideneoxolan-2-one
CID 10820778
3-Methylidene-5-tridecyloxolan-2-one
CID 118708706
4-Ethyl-3-methylidene-5-tridecyloxolan-2-one
CID 118708707
2(3H)-Furanone, dihydro-3-methylene-5-pentyl-
CID 10583238
3-Methylidene-5-undecyloxolan-2-one
CID 44265392
5,5'-(Propane-1,3-diyl)bis(3-methylideneoxolan-2-one)
CID 307266
5,5'-(Butane-1,4-diyl)bis(3-methylideneoxolan-2-one)
CID 307267
5,5'-(Pentane-1,5-diyl)bis(3-methylideneoxolan-2-one)
CID 307268
5,5'-(Hexane-1,6-diyl)bis(3-methylideneoxolan-2-one)
CID 307269
2(3H)-Furanone, dihydro-3-methylene-5-propyl-
CID 10773065
2(3H)-Furanone, 5-hexyldihydro-3-methylene-
CID 10856134

Frequently Asked Questions

What is the IUPAC name of (5R)-3-methylidene-5-(3-oxobutyl)oxolan-2-one?
The IUPAC name of (5R)-3-methylidene-5-(3-oxobutyl)oxolan-2-one (CID 134954545) is (5R)-3-methylidene-5-(3-oxobutyl)oxolan-2-one.
What is the SMILES notation for (5R)-3-methylidene-5-(3-oxobutyl)oxolan-2-one?
The canonical SMILES for (5R)-3-methylidene-5-(3-oxobutyl)oxolan-2-one is C=C1C[C@@H](CCC(C)=O)OC1=O.
What is the InChIKey of (5R)-3-methylidene-5-(3-oxobutyl)oxolan-2-one?
The InChIKey is ZJUXAJFLWSNQTK-MRVPVSSYSA-N. The full InChI is InChI=1S/C9H12O3/c1-6-5-8(12-9(6)11)4-3-7(2)10/h8H,1,3-5H2,2H3/t8-/m1/s1.
What are the key properties of (5R)-3-methylidene-5-(3-oxobutyl)oxolan-2-one?
(5R)-3-methylidene-5-(3-oxobutyl)oxolan-2-one has a molecular weight of 168.19 g/mol, XLogP of 1.23, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-3-methylidene-5-(3-oxobutyl)oxolan-2-one is sourced from PubChem (CID 134954545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).