3,5,5-trimethylhexyl 5-sulfanylpentanoate

C14H28O2S — CID 154227548

IUPAC3,5,5-trimethylhexyl 5-sulfanylpentanoate
SMILESCC(CCOC(=O)CCCCS)CC(C)(C)C
InChIInChI=1S/C14H28O2S/c1-12(11-14(2,3)4)8-9-16-13(15)7-5-6-10-17/h12,17H,5-11H2,1-4H3
InChIKeyFDYXKRAMCDUGOG-UHFFFAOYSA-N
MW260.44 g/mol
LogP4.09
Rot. Bonds8

About 3,5,5-trimethylhexyl 5-sulfanylpentanoate

3,5,5-trimethylhexyl 5-sulfanylpentanoate (PubChem CID 154227548) has the molecular formula C14H28O2S and a molecular weight of 260.44 g/mol. Its IUPAC name is 3,5,5-trimethylhexyl 5-sulfanylpentanoate.

Molecular Properties

Compound Name3,5,5-trimethylhexyl 5-sulfanylpentanoate
PubChem CID154227548
Molecular FormulaC14H28O2S
Molecular Weight260.44 g/mol
Exact Mass260.18
IUPAC Name3,5,5-trimethylhexyl 5-sulfanylpentanoate
SMILESCC(CCOC(=O)CCCCS)CC(C)(C)C
InChIInChI=1S/C14H28O2S/c1-12(11-14(2,3)4)8-9-16-13(15)7-5-6-10-17/h12,17H,5-11H2,1-4H3
InChIKeyFDYXKRAMCDUGOG-UHFFFAOYSA-N
XLogP4.09
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.44
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3,5,5-trimethylhexyl 4-[2-(2-butoxyethoxy)ethoxy]butanoate
CID 121470294
3,5,5-trimethylhexyl 4-[2-(2-octoxyethoxy)ethoxy]butanoate
CID 121470332
4-O-(2-ethylhexyl) 1-O-(3,5,5-trimethylhexyl) butanedioate
CID 57047987
7-O-(2,4,4-trimethylpentyl) 1-O-undecyl heptanedioate
CID 91717910
bis(6-sulfanylhexyl) hexanedioate
CID 20732695
2-sulfanylethyl 8-sulfanyloctanoate
CID 54035312
bis(5-hydroxy-3-methylpentyl) decanedioate
CID 175401307
bis(3-sulfanylpropyl) hexanedioate
CID 57182760
12,14,14-trimethyl-9-(3,5,5-trimethylhexoxycarbonyl)pentadecanoic acid
CID 87137204
bis(3-methylpentyl) pentanedioate
CID 91706840
2-(3,5,5-trimethylhexanoyloxy)ethyl 3,5,5-trimethylhexanoate
CID 91728705
bis(3-methylbutyl) tetradecanedioate
CID 87116358

Frequently Asked Questions

What is the IUPAC name of 3,5,5-trimethylhexyl 5-sulfanylpentanoate?
The IUPAC name of 3,5,5-trimethylhexyl 5-sulfanylpentanoate (CID 154227548) is 3,5,5-trimethylhexyl 5-sulfanylpentanoate.
What is the SMILES notation for 3,5,5-trimethylhexyl 5-sulfanylpentanoate?
The canonical SMILES for 3,5,5-trimethylhexyl 5-sulfanylpentanoate is CC(CCOC(=O)CCCCS)CC(C)(C)C.
What is the InChIKey of 3,5,5-trimethylhexyl 5-sulfanylpentanoate?
The InChIKey is FDYXKRAMCDUGOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28O2S/c1-12(11-14(2,3)4)8-9-16-13(15)7-5-6-10-17/h12,17H,5-11H2,1-4H3.
What are the key properties of 3,5,5-trimethylhexyl 5-sulfanylpentanoate?
3,5,5-trimethylhexyl 5-sulfanylpentanoate has a molecular weight of 260.44 g/mol, XLogP of 4.09, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5,5-trimethylhexyl 5-sulfanylpentanoate is sourced from PubChem (CID 154227548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).