butyl 4-[4-[3-(oxan-2-yloxy)propyl]phenyl]sulfanyl-3-oxopentanoate

C23H34O5S — CID 70428292

IUPACbutyl 4-[4-[3-(oxan-2-yloxy)propyl]phenyl]sulfanyl-3-oxopentanoate
SMILESCCCCOC(=O)CC(=O)C(C)Sc1ccc(CCCOC2CCCCO2)cc1
InChIInChI=1S/C23H34O5S/c1-3-4-14-26-22(25)17-21(24)18(2)29-20-12-10-19(11-13-20)8-7-16-28-23-9-5-6-15-27-23/h10-13,18,23H,3-9,14-17H2,1-2H3
InChIKeyBLQRXOREWBUXJE-UHFFFAOYSA-N
MW422.59 g/mol
LogP4.95
Rot. Bonds13

About butyl 4-[4-[3-(oxan-2-yloxy)propyl]phenyl]sulfanyl-3-oxopentanoate

butyl 4-[4-[3-(oxan-2-yloxy)propyl]phenyl]sulfanyl-3-oxopentanoate (PubChem CID 70428292) has the molecular formula C23H34O5S and a molecular weight of 422.59 g/mol. Its IUPAC name is butyl 4-[4-[3-(oxan-2-yloxy)propyl]phenyl]sulfanyl-3-oxopentanoate.

Molecular Properties

Compound Namebutyl 4-[4-[3-(oxan-2-yloxy)propyl]phenyl]sulfanyl-3-oxopentanoate
PubChem CID70428292
Molecular FormulaC23H34O5S
Molecular Weight422.59 g/mol
Exact Mass422.21
IUPAC Namebutyl 4-[4-[3-(oxan-2-yloxy)propyl]phenyl]sulfanyl-3-oxopentanoate
SMILESCCCCOC(=O)CC(=O)C(C)Sc1ccc(CCCOC2CCCCO2)cc1
InChIInChI=1S/C23H34O5S/c1-3-4-14-26-22(25)17-21(24)18(2)29-20-12-10-19(11-13-20)8-7-16-28-23-9-5-6-15-27-23/h10-13,18,23H,3-9,14-17H2,1-2H3
InChIKeyBLQRXOREWBUXJE-UHFFFAOYSA-N
XLogP4.95
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.59
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butyl 4-[4-[3-(oxan-2-yloxy)propyl]phenyl]sulfanyl-3-oxopentanoate?
The IUPAC name of butyl 4-[4-[3-(oxan-2-yloxy)propyl]phenyl]sulfanyl-3-oxopentanoate (CID 70428292) is butyl 4-[4-[3-(oxan-2-yloxy)propyl]phenyl]sulfanyl-3-oxopentanoate.
What is the SMILES notation for butyl 4-[4-[3-(oxan-2-yloxy)propyl]phenyl]sulfanyl-3-oxopentanoate?
The canonical SMILES for butyl 4-[4-[3-(oxan-2-yloxy)propyl]phenyl]sulfanyl-3-oxopentanoate is CCCCOC(=O)CC(=O)C(C)Sc1ccc(CCCOC2CCCCO2)cc1.
What is the InChIKey of butyl 4-[4-[3-(oxan-2-yloxy)propyl]phenyl]sulfanyl-3-oxopentanoate?
The InChIKey is BLQRXOREWBUXJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34O5S/c1-3-4-14-26-22(25)17-21(24)18(2)29-20-12-10-19(11-13-20)8-7-16-28-23-9-5-6-15-27-23/h10-13,18,23H,3-9,14-17H2,1-2H3.
What are the key properties of butyl 4-[4-[3-(oxan-2-yloxy)propyl]phenyl]sulfanyl-3-oxopentanoate?
butyl 4-[4-[3-(oxan-2-yloxy)propyl]phenyl]sulfanyl-3-oxopentanoate has a molecular weight of 422.59 g/mol, XLogP of 4.95, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[4-[3-(oxan-2-yloxy)propyl]phenyl]sulfanyl-3-oxopentanoate is sourced from PubChem (CID 70428292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).