methyl 11-(3,4-dimethyl-5-pentylfuran-2-yl)undecanoate

C23H40O3 — CID 601819

IUPACmethyl 11-(3,4-dimethyl-5-pentylfuran-2-yl)undecanoate
SMILESCCCCCc1oc(CCCCCCCCCCC(=O)OC)c(C)c1C
InChIInChI=1S/C23H40O3/c1-5-6-13-16-21-19(2)20(3)22(26-21)17-14-11-9-7-8-10-12-15-18-23(24)25-4/h5-18H2,1-4H3
InChIKeyRFRVAUMNCAWBEI-UHFFFAOYSA-N
MW364.57 g/mol
LogP6.86
Rot. Bonds15

About methyl 11-(3,4-dimethyl-5-pentylfuran-2-yl)undecanoate

methyl 11-(3,4-dimethyl-5-pentylfuran-2-yl)undecanoate (PubChem CID 601819) has the molecular formula C23H40O3 and a molecular weight of 364.57 g/mol. Its IUPAC name is methyl 11-(3,4-dimethyl-5-pentylfuran-2-yl)undecanoate.

Molecular Properties

Compound Namemethyl 11-(3,4-dimethyl-5-pentylfuran-2-yl)undecanoate
PubChem CID601819
Molecular FormulaC23H40O3
Molecular Weight364.57 g/mol
Exact Mass364.30
IUPAC Namemethyl 11-(3,4-dimethyl-5-pentylfuran-2-yl)undecanoate
SMILESCCCCCc1oc(CCCCCCCCCCC(=O)OC)c(C)c1C
InChIInChI=1S/C23H40O3/c1-5-6-13-16-21-19(2)20(3)22(26-21)17-14-11-9-7-8-10-12-15-18-23(24)25-4/h5-18H2,1-4H3
InChIKeyRFRVAUMNCAWBEI-UHFFFAOYSA-N
XLogP6.86
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.57
LogP ≤ 56.86
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 methyl 11-(3,4-dimethyl-5-pentylfuran-2-yl)undecanoate?
The IUPAC name of methyl 11-(3,4-dimethyl-5-pentylfuran-2-yl)undecanoate (CID 601819) is methyl 11-(3,4-dimethyl-5-pentylfuran-2-yl)undecanoate.
What is the SMILES notation for methyl 11-(3,4-dimethyl-5-pentylfuran-2-yl)undecanoate?
The canonical SMILES for methyl 11-(3,4-dimethyl-5-pentylfuran-2-yl)undecanoate is CCCCCc1oc(CCCCCCCCCCC(=O)OC)c(C)c1C.
What is the InChIKey of methyl 11-(3,4-dimethyl-5-pentylfuran-2-yl)undecanoate?
The InChIKey is RFRVAUMNCAWBEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40O3/c1-5-6-13-16-21-19(2)20(3)22(26-21)17-14-11-9-7-8-10-12-15-18-23(24)25-4/h5-18H2,1-4H3.
What are the key properties of methyl 11-(3,4-dimethyl-5-pentylfuran-2-yl)undecanoate?
methyl 11-(3,4-dimethyl-5-pentylfuran-2-yl)undecanoate has a molecular weight of 364.57 g/mol, XLogP of 6.86, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 11-(3,4-dimethyl-5-pentylfuran-2-yl)undecanoate is sourced from PubChem (CID 601819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).