ethyl 5-heptyl-2-methyl-4-methylidenefuran-3-carboxylate

C16H26O3 — CID 135005598

IUPACethyl 5-heptyl-2-methyl-4-methylidenefuran-3-carboxylate
SMILESC=C1C(C(=O)OCC)=C(C)OC1CCCCCCC
InChIInChI=1S/C16H26O3/c1-5-7-8-9-10-11-14-12(3)15(13(4)19-14)16(17)18-6-2/h14H,3,5-11H2,1-2,4H3
InChIKeyCGYUITGIWVYLGH-UHFFFAOYSA-N
MW266.38 g/mol
LogP4.14
Rot. Bonds8

About ethyl 5-heptyl-2-methyl-4-methylidenefuran-3-carboxylate

ethyl 5-heptyl-2-methyl-4-methylidenefuran-3-carboxylate (PubChem CID 135005598) has the molecular formula C16H26O3 and a molecular weight of 266.38 g/mol. Its IUPAC name is ethyl 5-heptyl-2-methyl-4-methylidenefuran-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-heptyl-2-methyl-4-methylidenefuran-3-carboxylate
PubChem CID135005598
Molecular FormulaC16H26O3
Molecular Weight266.38 g/mol
Exact Mass266.19
IUPAC Nameethyl 5-heptyl-2-methyl-4-methylidenefuran-3-carboxylate
SMILESC=C1C(C(=O)OCC)=C(C)OC1CCCCCCC
InChIInChI=1S/C16H26O3/c1-5-7-8-9-10-11-14-12(3)15(13(4)19-14)16(17)18-6-2/h14H,3,5-11H2,1-2,4H3
InChIKeyCGYUITGIWVYLGH-UHFFFAOYSA-N
XLogP4.14
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.38
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-heptyl-2-methyl-4-methylidenefuran-3-carboxylate?
The IUPAC name of ethyl 5-heptyl-2-methyl-4-methylidenefuran-3-carboxylate (CID 135005598) is ethyl 5-heptyl-2-methyl-4-methylidenefuran-3-carboxylate.
What is the SMILES notation for ethyl 5-heptyl-2-methyl-4-methylidenefuran-3-carboxylate?
The canonical SMILES for ethyl 5-heptyl-2-methyl-4-methylidenefuran-3-carboxylate is C=C1C(C(=O)OCC)=C(C)OC1CCCCCCC.
What is the InChIKey of ethyl 5-heptyl-2-methyl-4-methylidenefuran-3-carboxylate?
The InChIKey is CGYUITGIWVYLGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O3/c1-5-7-8-9-10-11-14-12(3)15(13(4)19-14)16(17)18-6-2/h14H,3,5-11H2,1-2,4H3.
What are the key properties of ethyl 5-heptyl-2-methyl-4-methylidenefuran-3-carboxylate?
ethyl 5-heptyl-2-methyl-4-methylidenefuran-3-carboxylate has a molecular weight of 266.38 g/mol, XLogP of 4.14, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-heptyl-2-methyl-4-methylidenefuran-3-carboxylate is sourced from PubChem (CID 135005598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).