4-hydroxy-2-(8-methoxy-7-oxooctyl)cyclopent-2-en-1-one

C14H22O4 — CID 12786171

IUPAC4-hydroxy-2-(8-methoxy-7-oxooctyl)cyclopent-2-en-1-one
SMILESCOCC(=O)CCCCCCC1=CC(O)CC1=O
InChIInChI=1S/C14H22O4/c1-18-10-12(15)7-5-3-2-4-6-11-8-13(16)9-14(11)17/h8,13,16H,2-7,9-10H2,1H3
InChIKeyGPBXDQFUZWJJOK-UHFFFAOYSA-N
MW254.33 g/mol
LogP1.80
Rot. Bonds9

About 4-hydroxy-2-(8-methoxy-7-oxooctyl)cyclopent-2-en-1-one

4-hydroxy-2-(8-methoxy-7-oxooctyl)cyclopent-2-en-1-one (PubChem CID 12786171) has the molecular formula C14H22O4 and a molecular weight of 254.33 g/mol. Its IUPAC name is 4-hydroxy-2-(8-methoxy-7-oxooctyl)cyclopent-2-en-1-one.

Molecular Properties

Compound Name4-hydroxy-2-(8-methoxy-7-oxooctyl)cyclopent-2-en-1-one
PubChem CID12786171
Molecular FormulaC14H22O4
Molecular Weight254.33 g/mol
Exact Mass254.15
IUPAC Name4-hydroxy-2-(8-methoxy-7-oxooctyl)cyclopent-2-en-1-one
SMILESCOCC(=O)CCCCCCC1=CC(O)CC1=O
InChIInChI=1S/C14H22O4/c1-18-10-12(15)7-5-3-2-4-6-11-8-13(16)9-14(11)17/h8,13,16H,2-7,9-10H2,1H3
InChIKeyGPBXDQFUZWJJOK-UHFFFAOYSA-N
XLogP1.80
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 51.80
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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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2-(8-methoxy-7-oxooctyl)cyclopent-2-en-1-one?
The IUPAC name of 4-hydroxy-2-(8-methoxy-7-oxooctyl)cyclopent-2-en-1-one (CID 12786171) is 4-hydroxy-2-(8-methoxy-7-oxooctyl)cyclopent-2-en-1-one.
What is the SMILES notation for 4-hydroxy-2-(8-methoxy-7-oxooctyl)cyclopent-2-en-1-one?
The canonical SMILES for 4-hydroxy-2-(8-methoxy-7-oxooctyl)cyclopent-2-en-1-one is COCC(=O)CCCCCCC1=CC(O)CC1=O.
What is the InChIKey of 4-hydroxy-2-(8-methoxy-7-oxooctyl)cyclopent-2-en-1-one?
The InChIKey is GPBXDQFUZWJJOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O4/c1-18-10-12(15)7-5-3-2-4-6-11-8-13(16)9-14(11)17/h8,13,16H,2-7,9-10H2,1H3.
What are the key properties of 4-hydroxy-2-(8-methoxy-7-oxooctyl)cyclopent-2-en-1-one?
4-hydroxy-2-(8-methoxy-7-oxooctyl)cyclopent-2-en-1-one has a molecular weight of 254.33 g/mol, XLogP of 1.80, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2-(8-methoxy-7-oxooctyl)cyclopent-2-en-1-one is sourced from PubChem (CID 12786171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).