3-(2-hydroxyethyl)-5-(3-hydroxyoct-5-enylidene)cyclopent-2-en-1-one

C15H22O3 — CID 123279542

IUPAC3-(2-hydroxyethyl)-5-(3-hydroxyoct-5-enylidene)cyclopent-2-en-1-one
SMILESCCC=CCC(O)CC=C1CC(CCO)=CC1=O
InChIInChI=1S/C15H22O3/c1-2-3-4-5-14(17)7-6-13-10-12(8-9-16)11-15(13)18/h3-4,6,11,14,16-17H,2,5,7-10H2,1H3
InChIKeyYBOBBTOFWUSFJM-UHFFFAOYSA-N
MW250.34 g/mol
LogP2.30
Rot. Bonds7

About 3-(2-hydroxyethyl)-5-(3-hydroxyoct-5-enylidene)cyclopent-2-en-1-one

3-(2-hydroxyethyl)-5-(3-hydroxyoct-5-enylidene)cyclopent-2-en-1-one (PubChem CID 123279542) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is 3-(2-hydroxyethyl)-5-(3-hydroxyoct-5-enylidene)cyclopent-2-en-1-one.

Molecular Properties

Compound Name3-(2-hydroxyethyl)-5-(3-hydroxyoct-5-enylidene)cyclopent-2-en-1-one
PubChem CID123279542
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name3-(2-hydroxyethyl)-5-(3-hydroxyoct-5-enylidene)cyclopent-2-en-1-one
SMILESCCC=CCC(O)CC=C1CC(CCO)=CC1=O
InChIInChI=1S/C15H22O3/c1-2-3-4-5-14(17)7-6-13-10-12(8-9-16)11-15(13)18/h3-4,6,11,14,16-17H,2,5,7-10H2,1H3
InChIKeyYBOBBTOFWUSFJM-UHFFFAOYSA-N
XLogP2.30
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxyethyl)-5-(3-hydroxyoct-5-enylidene)cyclopent-2-en-1-one?
The IUPAC name of 3-(2-hydroxyethyl)-5-(3-hydroxyoct-5-enylidene)cyclopent-2-en-1-one (CID 123279542) is 3-(2-hydroxyethyl)-5-(3-hydroxyoct-5-enylidene)cyclopent-2-en-1-one.
What is the SMILES notation for 3-(2-hydroxyethyl)-5-(3-hydroxyoct-5-enylidene)cyclopent-2-en-1-one?
The canonical SMILES for 3-(2-hydroxyethyl)-5-(3-hydroxyoct-5-enylidene)cyclopent-2-en-1-one is CCC=CCC(O)CC=C1CC(CCO)=CC1=O.
What is the InChIKey of 3-(2-hydroxyethyl)-5-(3-hydroxyoct-5-enylidene)cyclopent-2-en-1-one?
The InChIKey is YBOBBTOFWUSFJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O3/c1-2-3-4-5-14(17)7-6-13-10-12(8-9-16)11-15(13)18/h3-4,6,11,14,16-17H,2,5,7-10H2,1H3.
What are the key properties of 3-(2-hydroxyethyl)-5-(3-hydroxyoct-5-enylidene)cyclopent-2-en-1-one?
3-(2-hydroxyethyl)-5-(3-hydroxyoct-5-enylidene)cyclopent-2-en-1-one has a molecular weight of 250.34 g/mol, XLogP of 2.30, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxyethyl)-5-(3-hydroxyoct-5-enylidene)cyclopent-2-en-1-one is sourced from PubChem (CID 123279542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).