heptyl 5-(5-heptoxy-5-oxopentyl)sulfanylpentanoate

C24H46O4S — CID 71350720

IUPACheptyl 5-(5-heptoxy-5-oxopentyl)sulfanylpentanoate
SMILESCCCCCCCOC(=O)CCCCSCCCCC(=O)OCCCCCCC
InChIInChI=1S/C24H46O4S/c1-3-5-7-9-13-19-27-23(25)17-11-15-21-29-22-16-12-18-24(26)28-20-14-10-8-6-4-2/h3-22H2,1-2H3
InChIKeySHFQYJMSZAFBPV-UHFFFAOYSA-N
MW430.70 g/mol
LogP7.09
Rot. Bonds22

About heptyl 5-(5-heptoxy-5-oxopentyl)sulfanylpentanoate

heptyl 5-(5-heptoxy-5-oxopentyl)sulfanylpentanoate (PubChem CID 71350720) has the molecular formula C24H46O4S and a molecular weight of 430.70 g/mol. Its IUPAC name is heptyl 5-(5-heptoxy-5-oxopentyl)sulfanylpentanoate.

Molecular Properties

Compound Nameheptyl 5-(5-heptoxy-5-oxopentyl)sulfanylpentanoate
PubChem CID71350720
Molecular FormulaC24H46O4S
Molecular Weight430.70 g/mol
Exact Mass430.31
IUPAC Nameheptyl 5-(5-heptoxy-5-oxopentyl)sulfanylpentanoate
SMILESCCCCCCCOC(=O)CCCCSCCCCC(=O)OCCCCCCC
InChIInChI=1S/C24H46O4S/c1-3-5-7-9-13-19-27-23(25)17-11-15-21-29-22-16-12-18-24(26)28-20-14-10-8-6-4-2/h3-22H2,1-2H3
InChIKeySHFQYJMSZAFBPV-UHFFFAOYSA-N
XLogP7.09
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds22
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.70
LogP ≤ 57.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 heptyl 5-(5-heptoxy-5-oxopentyl)sulfanylpentanoate?
The IUPAC name of heptyl 5-(5-heptoxy-5-oxopentyl)sulfanylpentanoate (CID 71350720) is heptyl 5-(5-heptoxy-5-oxopentyl)sulfanylpentanoate.
What is the SMILES notation for heptyl 5-(5-heptoxy-5-oxopentyl)sulfanylpentanoate?
The canonical SMILES for heptyl 5-(5-heptoxy-5-oxopentyl)sulfanylpentanoate is CCCCCCCOC(=O)CCCCSCCCCC(=O)OCCCCCCC.
What is the InChIKey of heptyl 5-(5-heptoxy-5-oxopentyl)sulfanylpentanoate?
The InChIKey is SHFQYJMSZAFBPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H46O4S/c1-3-5-7-9-13-19-27-23(25)17-11-15-21-29-22-16-12-18-24(26)28-20-14-10-8-6-4-2/h3-22H2,1-2H3.
What are the key properties of heptyl 5-(5-heptoxy-5-oxopentyl)sulfanylpentanoate?
heptyl 5-(5-heptoxy-5-oxopentyl)sulfanylpentanoate has a molecular weight of 430.70 g/mol, XLogP of 7.09, 22 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for heptyl 5-(5-heptoxy-5-oxopentyl)sulfanylpentanoate is sourced from PubChem (CID 71350720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).