ethyl 7-(2,5-dimethoxy-5-methyl-2H-furan-4-yl)heptanoate

C16H28O5 — CID 21162767

IUPACethyl 7-(2,5-dimethoxy-5-methyl-2H-furan-4-yl)heptanoate
SMILESCCOC(=O)CCCCCCC1=CC(OC)OC1(C)OC
InChIInChI=1S/C16H28O5/c1-5-20-14(17)11-9-7-6-8-10-13-12-15(18-3)21-16(13,2)19-4/h12,15H,5-11H2,1-4H3
InChIKeyDRRNOEFEVCPFJI-UHFFFAOYSA-N
MW300.40 g/mol
LogP3.18
Rot. Bonds10

About ethyl 7-(2,5-dimethoxy-5-methyl-2H-furan-4-yl)heptanoate

ethyl 7-(2,5-dimethoxy-5-methyl-2H-furan-4-yl)heptanoate (PubChem CID 21162767) has the molecular formula C16H28O5 and a molecular weight of 300.40 g/mol. Its IUPAC name is ethyl 7-(2,5-dimethoxy-5-methyl-2H-furan-4-yl)heptanoate.

Molecular Properties

Compound Nameethyl 7-(2,5-dimethoxy-5-methyl-2H-furan-4-yl)heptanoate
PubChem CID21162767
Molecular FormulaC16H28O5
Molecular Weight300.40 g/mol
Exact Mass300.19
IUPAC Nameethyl 7-(2,5-dimethoxy-5-methyl-2H-furan-4-yl)heptanoate
SMILESCCOC(=O)CCCCCCC1=CC(OC)OC1(C)OC
InChIInChI=1S/C16H28O5/c1-5-20-14(17)11-9-7-6-8-10-13-12-15(18-3)21-16(13,2)19-4/h12,15H,5-11H2,1-4H3
InChIKeyDRRNOEFEVCPFJI-UHFFFAOYSA-N
XLogP3.18
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_misc_A(5)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-(2,5-dimethoxy-5-methyl-2H-furan-4-yl)heptanoate?
The IUPAC name of ethyl 7-(2,5-dimethoxy-5-methyl-2H-furan-4-yl)heptanoate (CID 21162767) is ethyl 7-(2,5-dimethoxy-5-methyl-2H-furan-4-yl)heptanoate.
What is the SMILES notation for ethyl 7-(2,5-dimethoxy-5-methyl-2H-furan-4-yl)heptanoate?
The canonical SMILES for ethyl 7-(2,5-dimethoxy-5-methyl-2H-furan-4-yl)heptanoate is CCOC(=O)CCCCCCC1=CC(OC)OC1(C)OC.
What is the InChIKey of ethyl 7-(2,5-dimethoxy-5-methyl-2H-furan-4-yl)heptanoate?
The InChIKey is DRRNOEFEVCPFJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O5/c1-5-20-14(17)11-9-7-6-8-10-13-12-15(18-3)21-16(13,2)19-4/h12,15H,5-11H2,1-4H3.
What are the key properties of ethyl 7-(2,5-dimethoxy-5-methyl-2H-furan-4-yl)heptanoate?
ethyl 7-(2,5-dimethoxy-5-methyl-2H-furan-4-yl)heptanoate has a molecular weight of 300.40 g/mol, XLogP of 3.18, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-(2,5-dimethoxy-5-methyl-2H-furan-4-yl)heptanoate is sourced from PubChem (CID 21162767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).