Methyl 11-(2-methoxy-3,4-dimethyl-5-oxofuran-2-yl)undecanoate

C19H32O5 — CID 21775129

IUPACmethyl 11-(2-methoxy-3,4-dimethyl-5-oxofuran-2-yl)undecanoate
SMILESCC1=C(C(OC1=O)(CCCCCCCCCCC(=O)OC)OC)C
InChIInChI=1S/C19H32O5/c1-15-16(2)19(23-4,24-18(15)21)14-12-10-8-6-5-7-9-11-13-17(20)22-3/h5-14H2,1-4H3
InChIKeyZRVVSWLHFQJMER-UHFFFAOYSA-N
MW340.50 g/mol
LogP4.50
Rot. Bonds13

About Methyl 11-(2-methoxy-3,4-dimethyl-5-oxofuran-2-yl)undecanoate

Methyl 11-(2-methoxy-3,4-dimethyl-5-oxofuran-2-yl)undecanoate (PubChem CID 21775129) has the molecular formula C19H32O5 and a molecular weight of 340.50 g/mol. Its IUPAC name is methyl 11-(2-methoxy-3,4-dimethyl-5-oxofuran-2-yl)undecanoate.

Molecular Properties

Compound NameMethyl 11-(2-methoxy-3,4-dimethyl-5-oxofuran-2-yl)undecanoate
PubChem CID21775129
Molecular FormulaC19H32O5
Molecular Weight340.50 g/mol
Exact Mass340.22
IUPAC Namemethyl 11-(2-methoxy-3,4-dimethyl-5-oxofuran-2-yl)undecanoate
SMILESCC1=C(C(OC1=O)(CCCCCCCCCCC(=O)OC)OC)C
InChIInChI=1S/C19H32O5/c1-15-16(2)19(23-4,24-18(15)21)14-12-10-8-6-5-7-9-11-13-17(20)22-3/h5-14H2,1-4H3
InChIKeyZRVVSWLHFQJMER-UHFFFAOYSA-N
XLogP4.50
TPSA61.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms24
Complexity455

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.50
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 Methyl 11-(2-methoxy-3,4-dimethyl-5-oxofuran-2-yl)undecanoate?
The IUPAC name of Methyl 11-(2-methoxy-3,4-dimethyl-5-oxofuran-2-yl)undecanoate (CID 21775129) is methyl 11-(2-methoxy-3,4-dimethyl-5-oxofuran-2-yl)undecanoate.
What is the SMILES notation for Methyl 11-(2-methoxy-3,4-dimethyl-5-oxofuran-2-yl)undecanoate?
The canonical SMILES for Methyl 11-(2-methoxy-3,4-dimethyl-5-oxofuran-2-yl)undecanoate is CC1=C(C(OC1=O)(CCCCCCCCCCC(=O)OC)OC)C.
What is the InChIKey of Methyl 11-(2-methoxy-3,4-dimethyl-5-oxofuran-2-yl)undecanoate?
The InChIKey is ZRVVSWLHFQJMER-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32O5/c1-15-16(2)19(23-4,24-18(15)21)14-12-10-8-6-5-7-9-11-13-17(20)22-3/h5-14H2,1-4H3.
What are the key properties of Methyl 11-(2-methoxy-3,4-dimethyl-5-oxofuran-2-yl)undecanoate?
Methyl 11-(2-methoxy-3,4-dimethyl-5-oxofuran-2-yl)undecanoate has a molecular weight of 340.50 g/mol, XLogP of 4.50, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for Methyl 11-(2-methoxy-3,4-dimethyl-5-oxofuran-2-yl)undecanoate is sourced from PubChem (CID 21775129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).