4-(1-ethoxyethoxy)-2-methylidene-3-(1-phenylsulfanyloct-2-enyl)cyclopentan-1-one

C24H34O3S — CID 54319222

IUPAC4-(1-ethoxyethoxy)-2-methylidene-3-(1-phenylsulfanyloct-2-enyl)cyclopentan-1-one
SMILESC=C1C(=O)CC(OC(C)OCC)C1C(C=CCCCCC)Sc1ccccc1
InChIInChI=1S/C24H34O3S/c1-5-7-8-9-13-16-23(28-20-14-11-10-12-15-20)24-18(3)21(25)17-22(24)27-19(4)26-6-2/h10-16,19,22-24H,3,5-9,17H2,1-2,4H3
InChIKeySQLBEPJRPYSLEF-UHFFFAOYSA-N
MW402.60 g/mol
LogP6.20
Rot. Bonds12

About 4-(1-ethoxyethoxy)-2-methylidene-3-(1-phenylsulfanyloct-2-enyl)cyclopentan-1-one

4-(1-ethoxyethoxy)-2-methylidene-3-(1-phenylsulfanyloct-2-enyl)cyclopentan-1-one (PubChem CID 54319222) has the molecular formula C24H34O3S and a molecular weight of 402.60 g/mol. Its IUPAC name is 4-(1-ethoxyethoxy)-2-methylidene-3-(1-phenylsulfanyloct-2-enyl)cyclopentan-1-one.

Molecular Properties

Compound Name4-(1-ethoxyethoxy)-2-methylidene-3-(1-phenylsulfanyloct-2-enyl)cyclopentan-1-one
PubChem CID54319222
Molecular FormulaC24H34O3S
Molecular Weight402.60 g/mol
Exact Mass402.22
IUPAC Name4-(1-ethoxyethoxy)-2-methylidene-3-(1-phenylsulfanyloct-2-enyl)cyclopentan-1-one
SMILESC=C1C(=O)CC(OC(C)OCC)C1C(C=CCCCCC)Sc1ccccc1
InChIInChI=1S/C24H34O3S/c1-5-7-8-9-13-16-23(28-20-14-11-10-12-15-20)24-18(3)21(25)17-22(24)27-19(4)26-6-2/h10-16,19,22-24H,3,5-9,17H2,1-2,4H3
InChIKeySQLBEPJRPYSLEF-UHFFFAOYSA-N
XLogP6.20
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.60
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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 4-(1-ethoxyethoxy)-2-methylidene-3-(1-phenylsulfanyloct-2-enyl)cyclopentan-1-one?
The IUPAC name of 4-(1-ethoxyethoxy)-2-methylidene-3-(1-phenylsulfanyloct-2-enyl)cyclopentan-1-one (CID 54319222) is 4-(1-ethoxyethoxy)-2-methylidene-3-(1-phenylsulfanyloct-2-enyl)cyclopentan-1-one.
What is the SMILES notation for 4-(1-ethoxyethoxy)-2-methylidene-3-(1-phenylsulfanyloct-2-enyl)cyclopentan-1-one?
The canonical SMILES for 4-(1-ethoxyethoxy)-2-methylidene-3-(1-phenylsulfanyloct-2-enyl)cyclopentan-1-one is C=C1C(=O)CC(OC(C)OCC)C1C(C=CCCCCC)Sc1ccccc1.
What is the InChIKey of 4-(1-ethoxyethoxy)-2-methylidene-3-(1-phenylsulfanyloct-2-enyl)cyclopentan-1-one?
The InChIKey is SQLBEPJRPYSLEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34O3S/c1-5-7-8-9-13-16-23(28-20-14-11-10-12-15-20)24-18(3)21(25)17-22(24)27-19(4)26-6-2/h10-16,19,22-24H,3,5-9,17H2,1-2,4H3.
What are the key properties of 4-(1-ethoxyethoxy)-2-methylidene-3-(1-phenylsulfanyloct-2-enyl)cyclopentan-1-one?
4-(1-ethoxyethoxy)-2-methylidene-3-(1-phenylsulfanyloct-2-enyl)cyclopentan-1-one has a molecular weight of 402.60 g/mol, XLogP of 6.20, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-ethoxyethoxy)-2-methylidene-3-(1-phenylsulfanyloct-2-enyl)cyclopentan-1-one is sourced from PubChem (CID 54319222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).