4-[3-(1-methoxyethoxymethoxy)tridecyl]-2H-furan-5-one

C21H38O5 — CID 19019855

IUPAC4-[3-(1-methoxyethoxymethoxy)tridecyl]-2H-furan-5-one
SMILESCCCCCCCCCCC(CCC1=CCOC1=O)OCOC(C)OC
InChIInChI=1S/C21H38O5/c1-4-5-6-7-8-9-10-11-12-20(26-17-25-18(2)23-3)14-13-19-15-16-24-21(19)22/h15,18,20H,4-14,16-17H2,1-3H3
InChIKeyMFPJSAMLUYBXNM-UHFFFAOYSA-N
MW370.53 g/mol
LogP5.13
Rot. Bonds17

About 4-[3-(1-methoxyethoxymethoxy)tridecyl]-2H-furan-5-one

4-[3-(1-methoxyethoxymethoxy)tridecyl]-2H-furan-5-one (PubChem CID 19019855) has the molecular formula C21H38O5 and a molecular weight of 370.53 g/mol. Its IUPAC name is 4-[3-(1-methoxyethoxymethoxy)tridecyl]-2H-furan-5-one.

Molecular Properties

Compound Name4-[3-(1-methoxyethoxymethoxy)tridecyl]-2H-furan-5-one
PubChem CID19019855
Molecular FormulaC21H38O5
Molecular Weight370.53 g/mol
Exact Mass370.27
IUPAC Name4-[3-(1-methoxyethoxymethoxy)tridecyl]-2H-furan-5-one
SMILESCCCCCCCCCCC(CCC1=CCOC1=O)OCOC(C)OC
InChIInChI=1S/C21H38O5/c1-4-5-6-7-8-9-10-11-12-20(26-17-25-18(2)23-3)14-13-19-15-16-24-21(19)22/h15,18,20H,4-14,16-17H2,1-3H3
InChIKeyMFPJSAMLUYBXNM-UHFFFAOYSA-N
XLogP5.13
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.53
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(1-methoxyethoxymethoxy)tridecyl]-2H-furan-5-one?
The IUPAC name of 4-[3-(1-methoxyethoxymethoxy)tridecyl]-2H-furan-5-one (CID 19019855) is 4-[3-(1-methoxyethoxymethoxy)tridecyl]-2H-furan-5-one.
What is the SMILES notation for 4-[3-(1-methoxyethoxymethoxy)tridecyl]-2H-furan-5-one?
The canonical SMILES for 4-[3-(1-methoxyethoxymethoxy)tridecyl]-2H-furan-5-one is CCCCCCCCCCC(CCC1=CCOC1=O)OCOC(C)OC.
What is the InChIKey of 4-[3-(1-methoxyethoxymethoxy)tridecyl]-2H-furan-5-one?
The InChIKey is MFPJSAMLUYBXNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38O5/c1-4-5-6-7-8-9-10-11-12-20(26-17-25-18(2)23-3)14-13-19-15-16-24-21(19)22/h15,18,20H,4-14,16-17H2,1-3H3.
What are the key properties of 4-[3-(1-methoxyethoxymethoxy)tridecyl]-2H-furan-5-one?
4-[3-(1-methoxyethoxymethoxy)tridecyl]-2H-furan-5-one has a molecular weight of 370.53 g/mol, XLogP of 5.13, 17 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(1-methoxyethoxymethoxy)tridecyl]-2H-furan-5-one is sourced from PubChem (CID 19019855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).