methyl (2E)-2-(5-methyloxolan-2-ylidene)propanoate

C9H14O3 — CID 10899109

IUPACmethyl (2E)-2-(5-methyloxolan-2-ylidene)propanoate
SMILESCOC(=O)/C(C)=C1\CCC(C)O1
InChIInChI=1S/C9H14O3/c1-6-4-5-8(12-6)7(2)9(10)11-3/h6H,4-5H2,1-3H3/b8-7+
InChIKeyDXUGEXVRYUHIMK-BQYQJAHWSA-N
MW170.21 g/mol
LogP1.63
Rot. Bonds1

About methyl (2E)-2-(5-methyloxolan-2-ylidene)propanoate

methyl (2E)-2-(5-methyloxolan-2-ylidene)propanoate (PubChem CID 10899109) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is methyl (2E)-2-(5-methyloxolan-2-ylidene)propanoate.

Molecular Properties

Compound Namemethyl (2E)-2-(5-methyloxolan-2-ylidene)propanoate
PubChem CID10899109
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Namemethyl (2E)-2-(5-methyloxolan-2-ylidene)propanoate
SMILESCOC(=O)/C(C)=C1\CCC(C)O1
InChIInChI=1S/C9H14O3/c1-6-4-5-8(12-6)7(2)9(10)11-3/h6H,4-5H2,1-3H3/b8-7+
InChIKeyDXUGEXVRYUHIMK-BQYQJAHWSA-N
XLogP1.63
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Dihydrobovolide, (+-)-
CID 13192443
3-methyl-5,6,7,7a-tetrahydro-4H-benzofuran-2-one
CID 11040885
methyl (2E)-2-(5-methyloxolan-2-ylidene)acetate
CID 5387115
ethyl (2E)-2-(oxolan-2-ylidene)butanoate
CID 11344407
ethyl (2E)-2-(oxolan-2-ylidene)propanoate
CID 12101790
ethyl (2E)-2-(5-ethenyloxolan-2-ylidene)acetate
CID 12101794
methyl (2E)-2-(5-prop-1-en-2-yloxolan-2-ylidene)acetate
CID 134894315
5-Ethyl-3,4-dimethylfuran-2(5H)-one
CID 12680873
2-butyl-3,4-dimethyl-2H-furan-5-one
CID 67873447
Dihydrobovolide, (R)-
CID 11788657
Dihydrobovolide, (S)-
CID 12050368
Ethyl 2-ethoxycyclopent-1-ene-1-carboxylate
CID 12448915

Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-(5-methyloxolan-2-ylidene)propanoate?
The IUPAC name of methyl (2E)-2-(5-methyloxolan-2-ylidene)propanoate (CID 10899109) is methyl (2E)-2-(5-methyloxolan-2-ylidene)propanoate.
What is the SMILES notation for methyl (2E)-2-(5-methyloxolan-2-ylidene)propanoate?
The canonical SMILES for methyl (2E)-2-(5-methyloxolan-2-ylidene)propanoate is COC(=O)/C(C)=C1\CCC(C)O1.
What is the InChIKey of methyl (2E)-2-(5-methyloxolan-2-ylidene)propanoate?
The InChIKey is DXUGEXVRYUHIMK-BQYQJAHWSA-N. The full InChI is InChI=1S/C9H14O3/c1-6-4-5-8(12-6)7(2)9(10)11-3/h6H,4-5H2,1-3H3/b8-7+.
What are the key properties of methyl (2E)-2-(5-methyloxolan-2-ylidene)propanoate?
methyl (2E)-2-(5-methyloxolan-2-ylidene)propanoate has a molecular weight of 170.21 g/mol, XLogP of 1.63, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-(5-methyloxolan-2-ylidene)propanoate is sourced from PubChem (CID 10899109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).