pentyl (Z)-11-methylsulfonylnonadec-9-enoate

C25H48O4S — CID 130409247

IUPACpentyl (Z)-11-methylsulfonylnonadec-9-enoate
SMILESCCCCCCCCC(/C=C\CCCCCCCC(=O)OCCCCC)S(C)(=O)=O
InChIInChI=1S/C25H48O4S/c1-4-6-8-9-13-16-20-24(30(3,27)28)21-17-14-11-10-12-15-18-22-25(26)29-23-19-7-5-2/h17,21,24H,4-16,18-20,22-23H2,1-3H3/b21-17-
InChIKeyAKGYTXCQJXBIOL-FXBPSFAMSA-N
MW444.72 g/mol
LogP7.17
Rot. Bonds21

About pentyl (Z)-11-methylsulfonylnonadec-9-enoate

pentyl (Z)-11-methylsulfonylnonadec-9-enoate (PubChem CID 130409247) has the molecular formula C25H48O4S and a molecular weight of 444.72 g/mol. Its IUPAC name is pentyl (Z)-11-methylsulfonylnonadec-9-enoate.

Molecular Properties

Compound Namepentyl (Z)-11-methylsulfonylnonadec-9-enoate
PubChem CID130409247
Molecular FormulaC25H48O4S
Molecular Weight444.72 g/mol
Exact Mass444.33
IUPAC Namepentyl (Z)-11-methylsulfonylnonadec-9-enoate
SMILESCCCCCCCCC(/C=C\CCCCCCCC(=O)OCCCCC)S(C)(=O)=O
InChIInChI=1S/C25H48O4S/c1-4-6-8-9-13-16-20-24(30(3,27)28)21-17-14-11-10-12-15-18-22-25(26)29-23-19-7-5-2/h17,21,24H,4-16,18-20,22-23H2,1-3H3/b21-17-
InChIKeyAKGYTXCQJXBIOL-FXBPSFAMSA-N
XLogP7.17
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.72
LogP ≤ 57.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of pentyl (Z)-11-methylsulfonylnonadec-9-enoate?
The IUPAC name of pentyl (Z)-11-methylsulfonylnonadec-9-enoate (CID 130409247) is pentyl (Z)-11-methylsulfonylnonadec-9-enoate.
What is the SMILES notation for pentyl (Z)-11-methylsulfonylnonadec-9-enoate?
The canonical SMILES for pentyl (Z)-11-methylsulfonylnonadec-9-enoate is CCCCCCCCC(/C=C\CCCCCCCC(=O)OCCCCC)S(C)(=O)=O.
What is the InChIKey of pentyl (Z)-11-methylsulfonylnonadec-9-enoate?
The InChIKey is AKGYTXCQJXBIOL-FXBPSFAMSA-N. The full InChI is InChI=1S/C25H48O4S/c1-4-6-8-9-13-16-20-24(30(3,27)28)21-17-14-11-10-12-15-18-22-25(26)29-23-19-7-5-2/h17,21,24H,4-16,18-20,22-23H2,1-3H3/b21-17-.
What are the key properties of pentyl (Z)-11-methylsulfonylnonadec-9-enoate?
pentyl (Z)-11-methylsulfonylnonadec-9-enoate has a molecular weight of 444.72 g/mol, XLogP of 7.17, 21 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl (Z)-11-methylsulfonylnonadec-9-enoate is sourced from PubChem (CID 130409247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).