(4R,5R)-5-but-1-ynyl-4-methyloxolan-2-one

C9H12O2 — CID 172767242

IUPAC(4R,5R)-5-but-1-ynyl-4-methyloxolan-2-one
SMILESCCC#C[C@@H]1OC(=O)C[C@H]1C
InChIInChI=1S/C9H12O2/c1-3-4-5-8-7(2)6-9(10)11-8/h7-8H,3,6H2,1-2H3/t7-,8+/m1/s1
InChIKeyMMBZXKMCWMELFN-SFYZADRCSA-N
MW152.19 g/mol
LogP1.35
Rot. Bonds

About (4R,5R)-5-but-1-ynyl-4-methyloxolan-2-one

(4R,5R)-5-but-1-ynyl-4-methyloxolan-2-one (PubChem CID 172767242) has the molecular formula C9H12O2 and a molecular weight of 152.19 g/mol. Its IUPAC name is (4R,5R)-5-but-1-ynyl-4-methyloxolan-2-one.

Molecular Properties

Compound Name(4R,5R)-5-but-1-ynyl-4-methyloxolan-2-one
PubChem CID172767242
Molecular FormulaC9H12O2
Molecular Weight152.19 g/mol
Exact Mass152.08
IUPAC Name(4R,5R)-5-but-1-ynyl-4-methyloxolan-2-one
SMILESCCC#C[C@@H]1OC(=O)C[C@H]1C
InChIInChI=1S/C9H12O2/c1-3-4-5-8-7(2)6-9(10)11-8/h7-8H,3,6H2,1-2H3/t7-,8+/m1/s1
InChIKeyMMBZXKMCWMELFN-SFYZADRCSA-N
XLogP1.35
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.19
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (4R,5R)-5-but-1-ynyl-4-methyloxolan-2-one 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

Dihydro-3,5-dimethyl-2(3H)-furanone
CID 21227
4-Ethyloxolan-2-one
CID 27893
(4S,5S)-4,5-dimethyldihydro-2(3H)-furanone
CID 11274985
Dihydro-4,5-dimethyl-2(3H)-furanone
CID 248934
2(3H)-Furanone, dihydro-3,5-dimethyl-, cis-
CID 12216757
3-Ethyldihydro-5-methyl-2(3H)-furanone
CID 29716
2(3H)-Furanone, dihydro-3-isopropyl-5-methyl-
CID 29717
3-Methyl-4-pentanolide, (3R,4R)-
CID 11040662
(S)-3-Ethyl-gamma-butyrolactone
CID 57939696
3-Methyl-4-pentanolide, (3R,4S)-
CID 10877087
3,4,5-Trimethyldihydrofuran-2-one
CID 544600
InChI=1/C6H10O2/c1-4-3-5(2)8-6(4)7/h4-5H,3H2,1-2H3/t4-,5+/m1/s
CID 5324164

Frequently Asked Questions

What is the IUPAC name of (4R,5R)-5-but-1-ynyl-4-methyloxolan-2-one?
The IUPAC name of (4R,5R)-5-but-1-ynyl-4-methyloxolan-2-one (CID 172767242) is (4R,5R)-5-but-1-ynyl-4-methyloxolan-2-one.
What is the SMILES notation for (4R,5R)-5-but-1-ynyl-4-methyloxolan-2-one?
The canonical SMILES for (4R,5R)-5-but-1-ynyl-4-methyloxolan-2-one is CCC#C[C@@H]1OC(=O)C[C@H]1C.
What is the InChIKey of (4R,5R)-5-but-1-ynyl-4-methyloxolan-2-one?
The InChIKey is MMBZXKMCWMELFN-SFYZADRCSA-N. The full InChI is InChI=1S/C9H12O2/c1-3-4-5-8-7(2)6-9(10)11-8/h7-8H,3,6H2,1-2H3/t7-,8+/m1/s1.
What are the key properties of (4R,5R)-5-but-1-ynyl-4-methyloxolan-2-one?
(4R,5R)-5-but-1-ynyl-4-methyloxolan-2-one has a molecular weight of 152.19 g/mol, XLogP of 1.35, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-5-but-1-ynyl-4-methyloxolan-2-one is sourced from PubChem (CID 172767242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).