methyl (2E)-2-(4,5-diethyl-5-methoxyfuran-2-ylidene)hexanoate

C16H26O4 — CID 10517030

IUPACmethyl (2E)-2-(4,5-diethyl-5-methoxyfuran-2-ylidene)hexanoate
SMILESCCCC/C(C(=O)OC)=C1/C=C(CC)C(CC)(OC)O1
InChIInChI=1S/C16H26O4/c1-6-9-10-13(15(17)18-4)14-11-12(7-2)16(8-3,19-5)20-14/h11H,6-10H2,1-5H3/b14-13+
InChIKeyMBFUBWBBLGLNLR-BUHFOSPRSA-N
MW282.38 g/mol
LogP3.72
Rot. Bonds7

About methyl (2E)-2-(4,5-diethyl-5-methoxyfuran-2-ylidene)hexanoate

methyl (2E)-2-(4,5-diethyl-5-methoxyfuran-2-ylidene)hexanoate (PubChem CID 10517030) has the molecular formula C16H26O4 and a molecular weight of 282.38 g/mol. Its IUPAC name is methyl (2E)-2-(4,5-diethyl-5-methoxyfuran-2-ylidene)hexanoate.

Molecular Properties

Compound Namemethyl (2E)-2-(4,5-diethyl-5-methoxyfuran-2-ylidene)hexanoate
PubChem CID10517030
Molecular FormulaC16H26O4
Molecular Weight282.38 g/mol
Exact Mass282.18
IUPAC Namemethyl (2E)-2-(4,5-diethyl-5-methoxyfuran-2-ylidene)hexanoate
SMILESCCCC/C(C(=O)OC)=C1/C=C(CC)C(CC)(OC)O1
InChIInChI=1S/C16H26O4/c1-6-9-10-13(15(17)18-4)14-11-12(7-2)16(8-3,19-5)20-14/h11H,6-10H2,1-5H3/b14-13+
InChIKeyMBFUBWBBLGLNLR-BUHFOSPRSA-N
XLogP3.72
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-Butyl-5-methylidenefuran-2-one
CID 12914774
3-Hexyl-4-methoxy-6-pentylpyran-2-one
CID 24795380
Setosphapyrone D
CID 139590085
Agnestadride B
CID 139585356
Methyl 6-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)oct-5-enoate
CID 76448050
Dimethyl 1-ethyl-8,8-dimethyl-6,10-dioxaspiro[4.5]deca-1,3-diene-3,4-dicarboxylate
CID 102020593
methyl 2-[(Z)-but-2-enoxy]cyclopentene-1-carboxylate
CID 134859064
methyl 2-[(E)-but-2-enoxy]cyclopentene-1-carboxylate
CID 134859087
methyl 2-[(2Z)-3,7-dimethylocta-2,6-dienoxy]cyclopentene-1-carboxylate
CID 134859120
Methyl 2-(3-methylbut-2-enoxy)cyclopentene-1-carboxylate
CID 134859179
methyl 2-[(2E)-3,7-dimethylocta-2,6-dienoxy]cyclopentene-1-carboxylate
CID 134859180
ethyl (2Z)-2-[1-(methoxymethoxy)ethylidene]hexanoate
CID 134932836

Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-(4,5-diethyl-5-methoxyfuran-2-ylidene)hexanoate?
The IUPAC name of methyl (2E)-2-(4,5-diethyl-5-methoxyfuran-2-ylidene)hexanoate (CID 10517030) is methyl (2E)-2-(4,5-diethyl-5-methoxyfuran-2-ylidene)hexanoate.
What is the SMILES notation for methyl (2E)-2-(4,5-diethyl-5-methoxyfuran-2-ylidene)hexanoate?
The canonical SMILES for methyl (2E)-2-(4,5-diethyl-5-methoxyfuran-2-ylidene)hexanoate is CCCC/C(C(=O)OC)=C1/C=C(CC)C(CC)(OC)O1.
What is the InChIKey of methyl (2E)-2-(4,5-diethyl-5-methoxyfuran-2-ylidene)hexanoate?
The InChIKey is MBFUBWBBLGLNLR-BUHFOSPRSA-N. The full InChI is InChI=1S/C16H26O4/c1-6-9-10-13(15(17)18-4)14-11-12(7-2)16(8-3,19-5)20-14/h11H,6-10H2,1-5H3/b14-13+.
What are the key properties of methyl (2E)-2-(4,5-diethyl-5-methoxyfuran-2-ylidene)hexanoate?
methyl (2E)-2-(4,5-diethyl-5-methoxyfuran-2-ylidene)hexanoate has a molecular weight of 282.38 g/mol, XLogP of 3.72, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-(4,5-diethyl-5-methoxyfuran-2-ylidene)hexanoate is sourced from PubChem (CID 10517030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).