(3E)-3-(1-methoxypropylidene)-5-methyloxolan-2-one

C9H14O3 — CID 14791702

IUPAC(3E)-3-(1-methoxypropylidene)-5-methyloxolan-2-one
SMILESCC/C(OC)=C1/CC(C)OC1=O
InChIInChI=1S/C9H14O3/c1-4-8(11-3)7-5-6(2)12-9(7)10/h6H,4-5H2,1-3H3/b8-7+
InChIKeyVOTOTXCJRSYIQM-BQYQJAHWSA-N
MW170.21 g/mol
LogP1.63
Rot. Bonds2

About (3E)-3-(1-methoxypropylidene)-5-methyloxolan-2-one

(3E)-3-(1-methoxypropylidene)-5-methyloxolan-2-one (PubChem CID 14791702) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is (3E)-3-(1-methoxypropylidene)-5-methyloxolan-2-one.

Molecular Properties

Compound Name(3E)-3-(1-methoxypropylidene)-5-methyloxolan-2-one
PubChem CID14791702
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name(3E)-3-(1-methoxypropylidene)-5-methyloxolan-2-one
SMILESCC/C(OC)=C1/CC(C)OC1=O
InChIInChI=1S/C9H14O3/c1-4-8(11-3)7-5-6(2)12-9(7)10/h6H,4-5H2,1-3H3/b8-7+
InChIKeyVOTOTXCJRSYIQM-BQYQJAHWSA-N
XLogP1.63
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-Furancarboxylic acid, 4,5-dihydro-2-methyl-5-propyl-, ethyl ester
CID 86111
3-Furancarboxylic acid, 5-ethyl-4,5-dihydro-2-methyl-, ethyl ester
CID 113476
(3E,5S)-5-(2-methylprop-1-enyl)-3-(4-oxopentylidene)tetrahydrofuran-2-one
CID 44179793
Berkedienolactone
CID 57379199
4-Methyl-3-(4-methyloxolan-2-ylidene)oxolan-2-one
CID 281859
(3Z)-4-methyl-3-(4-methyltetrahydrofuran-2-ylidene)tetrahydrofuran-2-one
CID 5382217
(3Z,5R)-3-[(E)-4-methyl-8-oxonon-4-enylidene]-5-(2-methylprop-1-enyl)oxolan-2-one
CID 163046820
Methyl 2-methyl-4,5-dihydrofuran-3-carboxylate
CID 12448914
2(3H)-Furanone, 3-(dihydro-2(3H)-furanylidene)dihydro-
CID 5369034
3-Furancarboxylic acid, 4,5-dihydro-2-methyl-5-methylene-, ethyl ester
CID 11116447
ethyl (2E)-2-(oxolan-2-ylidene)butanoate
CID 11344407
ethyl (2E)-2-(oxolan-2-ylidene)propanoate
CID 12101790

Frequently Asked Questions

What is the IUPAC name of (3E)-3-(1-methoxypropylidene)-5-methyloxolan-2-one?
The IUPAC name of (3E)-3-(1-methoxypropylidene)-5-methyloxolan-2-one (CID 14791702) is (3E)-3-(1-methoxypropylidene)-5-methyloxolan-2-one.
What is the SMILES notation for (3E)-3-(1-methoxypropylidene)-5-methyloxolan-2-one?
The canonical SMILES for (3E)-3-(1-methoxypropylidene)-5-methyloxolan-2-one is CC/C(OC)=C1/CC(C)OC1=O.
What is the InChIKey of (3E)-3-(1-methoxypropylidene)-5-methyloxolan-2-one?
The InChIKey is VOTOTXCJRSYIQM-BQYQJAHWSA-N. The full InChI is InChI=1S/C9H14O3/c1-4-8(11-3)7-5-6(2)12-9(7)10/h6H,4-5H2,1-3H3/b8-7+.
What are the key properties of (3E)-3-(1-methoxypropylidene)-5-methyloxolan-2-one?
(3E)-3-(1-methoxypropylidene)-5-methyloxolan-2-one has a molecular weight of 170.21 g/mol, XLogP of 1.63, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-(1-methoxypropylidene)-5-methyloxolan-2-one is sourced from PubChem (CID 14791702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).