hexyl 4-(4-hexoxy-4-oxobutyl)sulfanylbutanoate

C20H38O4S — CID 139695142

IUPAChexyl 4-(4-hexoxy-4-oxobutyl)sulfanylbutanoate
SMILESCCCCCCOC(=O)CCCSCCCC(=O)OCCCCCC
InChIInChI=1S/C20H38O4S/c1-3-5-7-9-15-23-19(21)13-11-17-25-18-12-14-20(22)24-16-10-8-6-4-2/h3-18H2,1-2H3
InChIKeyXWMAATUOCCLAFJ-UHFFFAOYSA-N
MW374.59 g/mol
LogP5.53
Rot. Bonds18

About hexyl 4-(4-hexoxy-4-oxobutyl)sulfanylbutanoate

hexyl 4-(4-hexoxy-4-oxobutyl)sulfanylbutanoate (PubChem CID 139695142) has the molecular formula C20H38O4S and a molecular weight of 374.59 g/mol. Its IUPAC name is hexyl 4-(4-hexoxy-4-oxobutyl)sulfanylbutanoate.

Molecular Properties

Compound Namehexyl 4-(4-hexoxy-4-oxobutyl)sulfanylbutanoate
PubChem CID139695142
Molecular FormulaC20H38O4S
Molecular Weight374.59 g/mol
Exact Mass374.25
IUPAC Namehexyl 4-(4-hexoxy-4-oxobutyl)sulfanylbutanoate
SMILESCCCCCCOC(=O)CCCSCCCC(=O)OCCCCCC
InChIInChI=1S/C20H38O4S/c1-3-5-7-9-15-23-19(21)13-11-17-25-18-12-14-20(22)24-16-10-8-6-4-2/h3-18H2,1-2H3
InChIKeyXWMAATUOCCLAFJ-UHFFFAOYSA-N
XLogP5.53
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.59
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 173301944
CID 173301944
hexyl 4-methylsulfanylbutanoate
CID 122657445
butyl 3-decylsulfanylpropanoate
CID 170856947
3-(2-carboxyethylsulfanyl)propanoic acid;dodecyl octadecanoate
CID 159460444
1-O-decyl 7-O-dodecyl heptanedioate
CID 91718463
nonacosyl tetradecanoate
CID 71598327
8-dodecanoyloxyoctyl dodecanoate
CID 141363934
undecyl tetracosanoate
CID 170848168
heptacosyl dotriacontanoate
CID 168953331
1-O-hexyl 5-O-tetradecyl pentanedioate
CID 91705533
dinonyl decanedioate
CID 20075
7-O-hexadecyl 1-O-octyl heptanedioate
CID 91718441

Frequently Asked Questions

What is the IUPAC name of hexyl 4-(4-hexoxy-4-oxobutyl)sulfanylbutanoate?
The IUPAC name of hexyl 4-(4-hexoxy-4-oxobutyl)sulfanylbutanoate (CID 139695142) is hexyl 4-(4-hexoxy-4-oxobutyl)sulfanylbutanoate.
What is the SMILES notation for hexyl 4-(4-hexoxy-4-oxobutyl)sulfanylbutanoate?
The canonical SMILES for hexyl 4-(4-hexoxy-4-oxobutyl)sulfanylbutanoate is CCCCCCOC(=O)CCCSCCCC(=O)OCCCCCC.
What is the InChIKey of hexyl 4-(4-hexoxy-4-oxobutyl)sulfanylbutanoate?
The InChIKey is XWMAATUOCCLAFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38O4S/c1-3-5-7-9-15-23-19(21)13-11-17-25-18-12-14-20(22)24-16-10-8-6-4-2/h3-18H2,1-2H3.
What are the key properties of hexyl 4-(4-hexoxy-4-oxobutyl)sulfanylbutanoate?
hexyl 4-(4-hexoxy-4-oxobutyl)sulfanylbutanoate has a molecular weight of 374.59 g/mol, XLogP of 5.53, 18 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 4-(4-hexoxy-4-oxobutyl)sulfanylbutanoate is sourced from PubChem (CID 139695142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).