decyl 7-(5-hydroxydecylsulfonylamino)heptanoate

C27H55NO5S — CID 88805184

IUPACdecyl 7-(5-hydroxydecylsulfonylamino)heptanoate
SMILESCCCCCCCCCCOC(=O)CCCCCCNS(=O)(=O)CCCCC(O)CCCCC
InChIInChI=1S/C27H55NO5S/c1-3-5-7-8-9-10-13-18-24-33-27(30)22-15-11-12-17-23-28-34(31,32)25-19-16-21-26(29)20-14-6-4-2/h26,28-29H,3-25H2,1-2H3
InChIKeyIFDDVPOYESXVRH-UHFFFAOYSA-N
MW505.81 g/mol
LogP6.65
Rot. Bonds26

About decyl 7-(5-hydroxydecylsulfonylamino)heptanoate

decyl 7-(5-hydroxydecylsulfonylamino)heptanoate (PubChem CID 88805184) has the molecular formula C27H55NO5S and a molecular weight of 505.81 g/mol. Its IUPAC name is decyl 7-(5-hydroxydecylsulfonylamino)heptanoate.

Molecular Properties

Compound Namedecyl 7-(5-hydroxydecylsulfonylamino)heptanoate
PubChem CID88805184
Molecular FormulaC27H55NO5S
Molecular Weight505.81 g/mol
Exact Mass505.38
IUPAC Namedecyl 7-(5-hydroxydecylsulfonylamino)heptanoate
SMILESCCCCCCCCCCOC(=O)CCCCCCNS(=O)(=O)CCCCC(O)CCCCC
InChIInChI=1S/C27H55NO5S/c1-3-5-7-8-9-10-13-18-24-33-27(30)22-15-11-12-17-23-28-34(31,32)25-19-16-21-26(29)20-14-6-4-2/h26,28-29H,3-25H2,1-2H3
InChIKeyIFDDVPOYESXVRH-UHFFFAOYSA-N
XLogP6.65
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds26
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.81
LogP ≤ 56.65
H-Bond Donors ≤ 52
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 decyl 7-(5-hydroxydecylsulfonylamino)heptanoate?
The IUPAC name of decyl 7-(5-hydroxydecylsulfonylamino)heptanoate (CID 88805184) is decyl 7-(5-hydroxydecylsulfonylamino)heptanoate.
What is the SMILES notation for decyl 7-(5-hydroxydecylsulfonylamino)heptanoate?
The canonical SMILES for decyl 7-(5-hydroxydecylsulfonylamino)heptanoate is CCCCCCCCCCOC(=O)CCCCCCNS(=O)(=O)CCCCC(O)CCCCC.
What is the InChIKey of decyl 7-(5-hydroxydecylsulfonylamino)heptanoate?
The InChIKey is IFDDVPOYESXVRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H55NO5S/c1-3-5-7-8-9-10-13-18-24-33-27(30)22-15-11-12-17-23-28-34(31,32)25-19-16-21-26(29)20-14-6-4-2/h26,28-29H,3-25H2,1-2H3.
What are the key properties of decyl 7-(5-hydroxydecylsulfonylamino)heptanoate?
decyl 7-(5-hydroxydecylsulfonylamino)heptanoate has a molecular weight of 505.81 g/mol, XLogP of 6.65, 26 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for decyl 7-(5-hydroxydecylsulfonylamino)heptanoate is sourced from PubChem (CID 88805184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).