2-[4-(3-methoxy-5-oxocyclopenten-1-yl)butoxy]acetic acid

C12H18O5 — CID 54199448

IUPAC2-[4-(3-methoxy-5-oxocyclopenten-1-yl)butoxy]acetic acid
SMILESCOC1C=C(CCCCOCC(=O)O)C(=O)C1
InChIInChI=1S/C12H18O5/c1-16-10-6-9(11(13)7-10)4-2-3-5-17-8-12(14)15/h6,10H,2-5,7-8H2,1H3,(H,14,15)
InChIKeyPOEKKFQPBIVOEJ-UHFFFAOYSA-N
MW242.27 g/mol
LogP1.17
Rot. Bonds8

About 2-[4-(3-methoxy-5-oxocyclopenten-1-yl)butoxy]acetic acid

2-[4-(3-methoxy-5-oxocyclopenten-1-yl)butoxy]acetic acid (PubChem CID 54199448) has the molecular formula C12H18O5 and a molecular weight of 242.27 g/mol. Its IUPAC name is 2-[4-(3-methoxy-5-oxocyclopenten-1-yl)butoxy]acetic acid.

Molecular Properties

Compound Name2-[4-(3-methoxy-5-oxocyclopenten-1-yl)butoxy]acetic acid
PubChem CID54199448
Molecular FormulaC12H18O5
Molecular Weight242.27 g/mol
Exact Mass242.12
IUPAC Name2-[4-(3-methoxy-5-oxocyclopenten-1-yl)butoxy]acetic acid
SMILESCOC1C=C(CCCCOCC(=O)O)C(=O)C1
InChIInChI=1S/C12H18O5/c1-16-10-6-9(11(13)7-10)4-2-3-5-17-8-12(14)15/h6,10H,2-5,7-8H2,1H3,(H,14,15)
InChIKeyPOEKKFQPBIVOEJ-UHFFFAOYSA-N
XLogP1.17
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

Kcg 10
CID 126849
(2S)-4-[(13S)-8,13-dihydroxy-14-[2-[(2S)-2-hydroxyoctoxy]ethoxy]tetradecyl]-2-methyl-2H-furan-5-one
CID 50941946
(3E,6S,16R)-6-methoxy-3,16-dimethyl-1-oxacyclohexadec-3-ene-2,5-dione
CID 56660110
Diacetyldihydroterrein
CID 11746725
[(2R,6R)-2-(cyclohexen-1-ylmethyl)-5-oxo-2H-pyran-6-yl]methyl (Z)-octadec-9-enoate
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[(2R,6R)-2-(cyclohexen-1-ylmethyl)-5-oxo-2H-pyran-6-yl]methyl butanoate
CID 44376483
2-(3-Carboxy-cyclohex-2-enyloxy)-malonic acid
CID 20697688
2-Fluoro-7-(3-methoxy-5-oxocyclopenten-1-yl)heptanoic acid
CID 54357235
2-Fluoro-7-[3-(2-hydroxyethoxy)-5-oxocyclopenten-1-yl]heptanoic acid
CID 57113236
ethyl 2-butyl-4-hydroxy-5-oxo-2H-furan-3-carboxylate
CID 54684867
methyl 2-but-3-enyl-4-hydroxy-5-oxo-2H-furan-3-carboxylate
CID 139257714
(5-Hexanoyloxy-4-oxocyclopent-2-en-1-yl) hexanoate
CID 9818157

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-methoxy-5-oxocyclopenten-1-yl)butoxy]acetic acid?
The IUPAC name of 2-[4-(3-methoxy-5-oxocyclopenten-1-yl)butoxy]acetic acid (CID 54199448) is 2-[4-(3-methoxy-5-oxocyclopenten-1-yl)butoxy]acetic acid.
What is the SMILES notation for 2-[4-(3-methoxy-5-oxocyclopenten-1-yl)butoxy]acetic acid?
The canonical SMILES for 2-[4-(3-methoxy-5-oxocyclopenten-1-yl)butoxy]acetic acid is COC1C=C(CCCCOCC(=O)O)C(=O)C1.
What is the InChIKey of 2-[4-(3-methoxy-5-oxocyclopenten-1-yl)butoxy]acetic acid?
The InChIKey is POEKKFQPBIVOEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O5/c1-16-10-6-9(11(13)7-10)4-2-3-5-17-8-12(14)15/h6,10H,2-5,7-8H2,1H3,(H,14,15).
What are the key properties of 2-[4-(3-methoxy-5-oxocyclopenten-1-yl)butoxy]acetic acid?
2-[4-(3-methoxy-5-oxocyclopenten-1-yl)butoxy]acetic acid has a molecular weight of 242.27 g/mol, XLogP of 1.17, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-methoxy-5-oxocyclopenten-1-yl)butoxy]acetic acid is sourced from PubChem (CID 54199448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).