2-(3-methoxybutyl)-8-oxo-2-(5-oxooxolan-2-yl)nonanoic acid

C18H30O6 — CID 18415617

IUPAC2-(3-methoxybutyl)-8-oxo-2-(5-oxooxolan-2-yl)nonanoic acid
SMILESCOC(C)CCC(CCCCCC(C)=O)(C(=O)O)C1CCC(=O)O1
InChIInChI=1S/C18H30O6/c1-13(19)7-5-4-6-11-18(17(21)22,12-10-14(2)23-3)15-8-9-16(20)24-15/h14-15H,4-12H2,1-3H3,(H,21,22)
InChIKeyHDNUCXNDUDKFQR-UHFFFAOYSA-N
MW342.43 g/mol
LogP3.12
Rot. Bonds12

About 2-(3-methoxybutyl)-8-oxo-2-(5-oxooxolan-2-yl)nonanoic acid

2-(3-methoxybutyl)-8-oxo-2-(5-oxooxolan-2-yl)nonanoic acid (PubChem CID 18415617) has the molecular formula C18H30O6 and a molecular weight of 342.43 g/mol. Its IUPAC name is 2-(3-methoxybutyl)-8-oxo-2-(5-oxooxolan-2-yl)nonanoic acid.

Molecular Properties

Compound Name2-(3-methoxybutyl)-8-oxo-2-(5-oxooxolan-2-yl)nonanoic acid
PubChem CID18415617
Molecular FormulaC18H30O6
Molecular Weight342.43 g/mol
Exact Mass342.20
IUPAC Name2-(3-methoxybutyl)-8-oxo-2-(5-oxooxolan-2-yl)nonanoic acid
SMILESCOC(C)CCC(CCCCCC(C)=O)(C(=O)O)C1CCC(=O)O1
InChIInChI=1S/C18H30O6/c1-13(19)7-5-4-6-11-18(17(21)22,12-10-14(2)23-3)15-8-9-16(20)24-15/h14-15H,4-12H2,1-3H3,(H,21,22)
InChIKeyHDNUCXNDUDKFQR-UHFFFAOYSA-N
XLogP3.12
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.43
LogP ≤ 53.12
H-Bond Donors ≤ 51
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 2-(3-methoxybutyl)-8-oxo-2-(5-oxooxolan-2-yl)nonanoic acid?
The IUPAC name of 2-(3-methoxybutyl)-8-oxo-2-(5-oxooxolan-2-yl)nonanoic acid (CID 18415617) is 2-(3-methoxybutyl)-8-oxo-2-(5-oxooxolan-2-yl)nonanoic acid.
What is the SMILES notation for 2-(3-methoxybutyl)-8-oxo-2-(5-oxooxolan-2-yl)nonanoic acid?
The canonical SMILES for 2-(3-methoxybutyl)-8-oxo-2-(5-oxooxolan-2-yl)nonanoic acid is COC(C)CCC(CCCCCC(C)=O)(C(=O)O)C1CCC(=O)O1.
What is the InChIKey of 2-(3-methoxybutyl)-8-oxo-2-(5-oxooxolan-2-yl)nonanoic acid?
The InChIKey is HDNUCXNDUDKFQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O6/c1-13(19)7-5-4-6-11-18(17(21)22,12-10-14(2)23-3)15-8-9-16(20)24-15/h14-15H,4-12H2,1-3H3,(H,21,22).
What are the key properties of 2-(3-methoxybutyl)-8-oxo-2-(5-oxooxolan-2-yl)nonanoic acid?
2-(3-methoxybutyl)-8-oxo-2-(5-oxooxolan-2-yl)nonanoic acid has a molecular weight of 342.43 g/mol, XLogP of 3.12, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxybutyl)-8-oxo-2-(5-oxooxolan-2-yl)nonanoic acid is sourced from PubChem (CID 18415617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).