octadecyl 3-(3,5-dimethylhexanoylsulfanyl)propanoate

C29H56O3S — CID 58729850

IUPACoctadecyl 3-(3,5-dimethylhexanoylsulfanyl)propanoate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)CCSC(=O)CC(C)CC(C)C
InChIInChI=1S/C29H56O3S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-32-28(30)21-23-33-29(31)25-27(4)24-26(2)3/h26-27H,5-25H2,1-4H3
InChIKeyKLMCLRXHFGHVIX-UHFFFAOYSA-N
MW484.83 g/mol
LogP9.51
Rot. Bonds24

About octadecyl 3-(3,5-dimethylhexanoylsulfanyl)propanoate

octadecyl 3-(3,5-dimethylhexanoylsulfanyl)propanoate (PubChem CID 58729850) has the molecular formula C29H56O3S and a molecular weight of 484.83 g/mol. Its IUPAC name is octadecyl 3-(3,5-dimethylhexanoylsulfanyl)propanoate.

Molecular Properties

Compound Nameoctadecyl 3-(3,5-dimethylhexanoylsulfanyl)propanoate
PubChem CID58729850
Molecular FormulaC29H56O3S
Molecular Weight484.83 g/mol
Exact Mass484.40
IUPAC Nameoctadecyl 3-(3,5-dimethylhexanoylsulfanyl)propanoate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)CCSC(=O)CC(C)CC(C)C
InChIInChI=1S/C29H56O3S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-32-28(30)21-23-33-29(31)25-27(4)24-26(2)3/h26-27H,5-25H2,1-4H3
InChIKeyKLMCLRXHFGHVIX-UHFFFAOYSA-N
XLogP9.51
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds24
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.83
LogP ≤ 59.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Propanoic acid, 3,3'-thiobis-, 1,1'-bis(2-ethylhexyl) ester
CID 112063
Dodecanoic acid, 1,1'-(thiodi-2,1-ethanediyl) ester
CID 77958
2-Decyltetradecyl 3-[3-(2-decyltetradecoxy)-3-oxopropyl]sulfanylpropanoate
CID 85573958
Propanoic acid, 3,3'-thiobis-, 1,1'-diisooctyl ester
CID 117836
3-Methylsulfanylpropyl 4-ethyloctanoate
CID 91575014
Methyl 11-methyl-12,13-bis(methylthio)octadecanoate
CID 129725740
10-Ethoxycarbonyldecanyl sulfide
CID 608143
2-Methylpropyl 2-(5-fluoroheptylsulfanyl)heptanoate
CID 87339788
2-Methylpropyl 2-(6-fluorohexylsulfanyl)heptanoate
CID 87339952
2-Methylpropyl 2-(4-fluoroheptylsulfanyl)heptanoate
CID 87339977
2-Methylpropyl 2-(5-fluoroheptylsulfanyl)hexanoate
CID 87340028
Propyl 2-(7-fluoroheptylsulfanyl)-4-methylpentanoate
CID 87340282

Frequently Asked Questions

What is the IUPAC name of octadecyl 3-(3,5-dimethylhexanoylsulfanyl)propanoate?
The IUPAC name of octadecyl 3-(3,5-dimethylhexanoylsulfanyl)propanoate (CID 58729850) is octadecyl 3-(3,5-dimethylhexanoylsulfanyl)propanoate.
What is the SMILES notation for octadecyl 3-(3,5-dimethylhexanoylsulfanyl)propanoate?
The canonical SMILES for octadecyl 3-(3,5-dimethylhexanoylsulfanyl)propanoate is CCCCCCCCCCCCCCCCCCOC(=O)CCSC(=O)CC(C)CC(C)C.
What is the InChIKey of octadecyl 3-(3,5-dimethylhexanoylsulfanyl)propanoate?
The InChIKey is KLMCLRXHFGHVIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H56O3S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-32-28(30)21-23-33-29(31)25-27(4)24-26(2)3/h26-27H,5-25H2,1-4H3.
What are the key properties of octadecyl 3-(3,5-dimethylhexanoylsulfanyl)propanoate?
octadecyl 3-(3,5-dimethylhexanoylsulfanyl)propanoate has a molecular weight of 484.83 g/mol, XLogP of 9.51, 24 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for octadecyl 3-(3,5-dimethylhexanoylsulfanyl)propanoate is sourced from PubChem (CID 58729850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).