[1-(2-ethylhexylsulfanyl)-1-oxooctadecan-9-yl] 4-oxopentanoate

C31H58O4S — CID 138517601

IUPAC[1-(2-ethylhexylsulfanyl)-1-oxooctadecan-9-yl] 4-oxopentanoate
SMILESCCCCCCCCCC(CCCCCCCC(=O)SCC(CC)CCCC)OC(=O)CCC(C)=O
InChIInChI=1S/C31H58O4S/c1-5-8-10-11-12-14-17-21-29(35-30(33)25-24-27(4)32)22-18-15-13-16-19-23-31(34)36-26-28(7-3)20-9-6-2/h28-29H,5-26H2,1-4H3
InChIKeyVRLFWHYHJQNVBN-UHFFFAOYSA-N
MW526.87 g/mol
LogP9.61
Rot. Bonds26

About [1-(2-ethylhexylsulfanyl)-1-oxooctadecan-9-yl] 4-oxopentanoate

[1-(2-ethylhexylsulfanyl)-1-oxooctadecan-9-yl] 4-oxopentanoate (PubChem CID 138517601) has the molecular formula C31H58O4S and a molecular weight of 526.87 g/mol. Its IUPAC name is [1-(2-ethylhexylsulfanyl)-1-oxooctadecan-9-yl] 4-oxopentanoate.

Molecular Properties

Compound Name[1-(2-ethylhexylsulfanyl)-1-oxooctadecan-9-yl] 4-oxopentanoate
PubChem CID138517601
Molecular FormulaC31H58O4S
Molecular Weight526.87 g/mol
Exact Mass526.41
IUPAC Name[1-(2-ethylhexylsulfanyl)-1-oxooctadecan-9-yl] 4-oxopentanoate
SMILESCCCCCCCCCC(CCCCCCCC(=O)SCC(CC)CCCC)OC(=O)CCC(C)=O
InChIInChI=1S/C31H58O4S/c1-5-8-10-11-12-14-17-21-29(35-30(33)25-24-27(4)32)22-18-15-13-16-19-23-31(34)36-26-28(7-3)20-9-6-2/h28-29H,5-26H2,1-4H3
InChIKeyVRLFWHYHJQNVBN-UHFFFAOYSA-N
XLogP9.61
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds26
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.87
LogP ≤ 59.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-(2-ethylhexylsulfanyl)-1-oxooctadecan-9-yl] 4-oxopentanoate?
The IUPAC name of [1-(2-ethylhexylsulfanyl)-1-oxooctadecan-9-yl] 4-oxopentanoate (CID 138517601) is [1-(2-ethylhexylsulfanyl)-1-oxooctadecan-9-yl] 4-oxopentanoate.
What is the SMILES notation for [1-(2-ethylhexylsulfanyl)-1-oxooctadecan-9-yl] 4-oxopentanoate?
The canonical SMILES for [1-(2-ethylhexylsulfanyl)-1-oxooctadecan-9-yl] 4-oxopentanoate is CCCCCCCCCC(CCCCCCCC(=O)SCC(CC)CCCC)OC(=O)CCC(C)=O.
What is the InChIKey of [1-(2-ethylhexylsulfanyl)-1-oxooctadecan-9-yl] 4-oxopentanoate?
The InChIKey is VRLFWHYHJQNVBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H58O4S/c1-5-8-10-11-12-14-17-21-29(35-30(33)25-24-27(4)32)22-18-15-13-16-19-23-31(34)36-26-28(7-3)20-9-6-2/h28-29H,5-26H2,1-4H3.
What are the key properties of [1-(2-ethylhexylsulfanyl)-1-oxooctadecan-9-yl] 4-oxopentanoate?
[1-(2-ethylhexylsulfanyl)-1-oxooctadecan-9-yl] 4-oxopentanoate has a molecular weight of 526.87 g/mol, XLogP of 9.61, 26 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-ethylhexylsulfanyl)-1-oxooctadecan-9-yl] 4-oxopentanoate is sourced from PubChem (CID 138517601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).