methyl (2E)-2-(3-ethyl-2H-furan-5-ylidene)hexanoate

C13H20O3 — CID 10561109

IUPACmethyl (2E)-2-(3-ethyl-2H-furan-5-ylidene)hexanoate
SMILESCCCC/C(C(=O)OC)=C1/C=C(CC)CO1
InChIInChI=1S/C13H20O3/c1-4-6-7-11(13(14)15-3)12-8-10(5-2)9-16-12/h8H,4-7,9H2,1-3H3/b12-11+
InChIKeyBANXSYQRNBEPBN-VAWYXSNFSA-N
MW224.30 g/mol
LogP2.97
Rot. Bonds5

About methyl (2E)-2-(3-ethyl-2H-furan-5-ylidene)hexanoate

methyl (2E)-2-(3-ethyl-2H-furan-5-ylidene)hexanoate (PubChem CID 10561109) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is methyl (2E)-2-(3-ethyl-2H-furan-5-ylidene)hexanoate.

Molecular Properties

Compound Namemethyl (2E)-2-(3-ethyl-2H-furan-5-ylidene)hexanoate
PubChem CID10561109
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Namemethyl (2E)-2-(3-ethyl-2H-furan-5-ylidene)hexanoate
SMILESCCCC/C(C(=O)OC)=C1/C=C(CC)CO1
InChIInChI=1S/C13H20O3/c1-4-6-7-11(13(14)15-3)12-8-10(5-2)9-16-12/h8H,4-7,9H2,1-3H3/b12-11+
InChIKeyBANXSYQRNBEPBN-VAWYXSNFSA-N
XLogP2.97
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl (2E)-2-(3-ethyl-2H-furan-5-ylidene)hexanoate 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

dimethyl (Z)-2-butyl-3-methylbut-2-enedioate
CID 88510267
methyl (2Z)-2-(1-trimethylsilylethylidene)hexanoate
CID 102509976
methyl 2-(1-aminoethylidene)hexanoate
CID 173062965
methyl (E)-2,3-dimethylhept-2-enoate
CID 15174019
dimethyl (Z)-2-pentyl-3-propylbut-2-enedioate
CID 88550023
methyl (2E)-2-(3-phenylprop-2-ynylidene)hexanoate
CID 10331988
methyl (Z)-2-butylhept-2-enoate
CID 11550182
dimethyl 2-ethyl-3-heptylbut-2-enedioate
CID 123502335
dimethyl 2-decyl-3-ethylbut-2-enedioate
CID 123185855
dimethyl (Z)-2-dodecyl-3-methylbut-2-enedioate
CID 10853599
methyl (E)-2-phenyloct-2-enoate
CID 13480316
methyl (Z)-2-phenyloct-2-enoate
CID 13480315

Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-(3-ethyl-2H-furan-5-ylidene)hexanoate?
The IUPAC name of methyl (2E)-2-(3-ethyl-2H-furan-5-ylidene)hexanoate (CID 10561109) is methyl (2E)-2-(3-ethyl-2H-furan-5-ylidene)hexanoate.
What is the SMILES notation for methyl (2E)-2-(3-ethyl-2H-furan-5-ylidene)hexanoate?
The canonical SMILES for methyl (2E)-2-(3-ethyl-2H-furan-5-ylidene)hexanoate is CCCC/C(C(=O)OC)=C1/C=C(CC)CO1.
What is the InChIKey of methyl (2E)-2-(3-ethyl-2H-furan-5-ylidene)hexanoate?
The InChIKey is BANXSYQRNBEPBN-VAWYXSNFSA-N. The full InChI is InChI=1S/C13H20O3/c1-4-6-7-11(13(14)15-3)12-8-10(5-2)9-16-12/h8H,4-7,9H2,1-3H3/b12-11+.
What are the key properties of methyl (2E)-2-(3-ethyl-2H-furan-5-ylidene)hexanoate?
methyl (2E)-2-(3-ethyl-2H-furan-5-ylidene)hexanoate has a molecular weight of 224.30 g/mol, XLogP of 2.97, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-(3-ethyl-2H-furan-5-ylidene)hexanoate is sourced from PubChem (CID 10561109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).