(3Z)-5-methyl-3-(oxolan-2-ylidene)oxolan-2-one

C9H12O3 — CID 101028557

IUPAC(3Z)-5-methyl-3-(oxolan-2-ylidene)oxolan-2-one
SMILESCC1C/C(=C2\CCCO2)C(=O)O1
InChIInChI=1S/C9H12O3/c1-6-5-7(9(10)12-6)8-3-2-4-11-8/h6H,2-5H2,1H3/b8-7-
InChIKeyRMRSVVGNWICOMQ-FPLPWBNLSA-N
MW168.19 g/mol
LogP1.39
Rot. Bonds

About (3Z)-5-methyl-3-(oxolan-2-ylidene)oxolan-2-one

(3Z)-5-methyl-3-(oxolan-2-ylidene)oxolan-2-one (PubChem CID 101028557) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is (3Z)-5-methyl-3-(oxolan-2-ylidene)oxolan-2-one.

Molecular Properties

Compound Name(3Z)-5-methyl-3-(oxolan-2-ylidene)oxolan-2-one
PubChem CID101028557
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Name(3Z)-5-methyl-3-(oxolan-2-ylidene)oxolan-2-one
SMILESCC1C/C(=C2\CCCO2)C(=O)O1
InChIInChI=1S/C9H12O3/c1-6-5-7(9(10)12-6)8-3-2-4-11-8/h6H,2-5H2,1H3/b8-7-
InChIKeyRMRSVVGNWICOMQ-FPLPWBNLSA-N
XLogP1.39
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 51.39
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

2-methyl-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one
CID 12641304
5-methyl-3-(oxolan-2-ylidene)oxolane-2,4-dione
CID 78299285
4-methyloxetan-2-one;oxetan-2-one
CID 22715627
2-(oxolan-2-ylidene)oxane
CID 57148982
2,4,5-trimethyl-2,3-dihydropyran-6-one
CID 18538217
3,5,6,7-tetrahydro-2H-cyclopenta[b]pyran-4-one
CID 50942724
2-methyl-3,4,5,6,7,8-hexahydro-2H-cyclohepta[b]furan
CID 58081409
(5S)-5-methyl-1,4-dioxane-2,3-dione
CID 10329318
oxolan-2-one;propane
CID 91446607
(2R)-5-ethyl-4-hydroxy-2-methyl-2,3-dihydropyran-6-one
CID 98653443
5,7-dichloro-6,8-dihydroxy-3-methyl-3,4-dihydroisochromen-1-one
CID 101281145
(3R)-3-methyloxan-2-one
CID 11804714

Frequently Asked Questions

What is the IUPAC name of (3Z)-5-methyl-3-(oxolan-2-ylidene)oxolan-2-one?
The IUPAC name of (3Z)-5-methyl-3-(oxolan-2-ylidene)oxolan-2-one (CID 101028557) is (3Z)-5-methyl-3-(oxolan-2-ylidene)oxolan-2-one.
What is the SMILES notation for (3Z)-5-methyl-3-(oxolan-2-ylidene)oxolan-2-one?
The canonical SMILES for (3Z)-5-methyl-3-(oxolan-2-ylidene)oxolan-2-one is CC1C/C(=C2\CCCO2)C(=O)O1.
What is the InChIKey of (3Z)-5-methyl-3-(oxolan-2-ylidene)oxolan-2-one?
The InChIKey is RMRSVVGNWICOMQ-FPLPWBNLSA-N. The full InChI is InChI=1S/C9H12O3/c1-6-5-7(9(10)12-6)8-3-2-4-11-8/h6H,2-5H2,1H3/b8-7-.
What are the key properties of (3Z)-5-methyl-3-(oxolan-2-ylidene)oxolan-2-one?
(3Z)-5-methyl-3-(oxolan-2-ylidene)oxolan-2-one has a molecular weight of 168.19 g/mol, XLogP of 1.39, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-5-methyl-3-(oxolan-2-ylidene)oxolan-2-one is sourced from PubChem (CID 101028557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).