9-methyldecyl 3-[3-(9-methyldecoxy)-3-oxopropyl]sulfanylpropanoate

C28H54O4S — CID 121342282

IUPAC9-methyldecyl 3-[3-(9-methyldecoxy)-3-oxopropyl]sulfanylpropanoate
SMILESCC(C)CCCCCCCCOC(=O)CCSCCC(=O)OCCCCCCCCC(C)C
InChIInChI=1S/C28H54O4S/c1-25(2)17-13-9-5-7-11-15-21-31-27(29)19-23-33-24-20-28(30)32-22-16-12-8-6-10-14-18-26(3)4/h25-26H,5-24H2,1-4H3
InChIKeyRMFLEPNIJIPELA-UHFFFAOYSA-N
MW486.80 g/mol
LogP8.36
Rot. Bonds24

About 9-methyldecyl 3-[3-(9-methyldecoxy)-3-oxopropyl]sulfanylpropanoate

9-methyldecyl 3-[3-(9-methyldecoxy)-3-oxopropyl]sulfanylpropanoate (PubChem CID 121342282) has the molecular formula C28H54O4S and a molecular weight of 486.80 g/mol. Its IUPAC name is 9-methyldecyl 3-[3-(9-methyldecoxy)-3-oxopropyl]sulfanylpropanoate.

Molecular Properties

Compound Name9-methyldecyl 3-[3-(9-methyldecoxy)-3-oxopropyl]sulfanylpropanoate
PubChem CID121342282
Molecular FormulaC28H54O4S
Molecular Weight486.80 g/mol
Exact Mass486.37
IUPAC Name9-methyldecyl 3-[3-(9-methyldecoxy)-3-oxopropyl]sulfanylpropanoate
SMILESCC(C)CCCCCCCCOC(=O)CCSCCC(=O)OCCCCCCCCC(C)C
InChIInChI=1S/C28H54O4S/c1-25(2)17-13-9-5-7-11-15-21-31-27(29)19-23-33-24-20-28(30)32-22-16-12-8-6-10-14-18-26(3)4/h25-26H,5-24H2,1-4H3
InChIKeyRMFLEPNIJIPELA-UHFFFAOYSA-N
XLogP8.36
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds24
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.80
LogP ≤ 58.36
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

10-methylundecyl 9-methyldecanoate
CID 139914472
14-methylpentadecyl 9-methyldecanoate
CID 139914480
bis(10-methylundecyl) octanedioate
CID 121388088
14-methylpentadecyl 12-methyltridecanoate
CID 54008105
15-methylhexadecyl 4-methylpentanoate
CID 175048377
bis(6-methylheptyl) undecanedioate
CID 141305471
bis(13-methyltetradecyl) nonanedioate
CID 121387990
bis(14-methylpentadecyl) nonanedioate
CID 23368809
bis(7-methyloctyl) decanedioate
CID 14029531
11-methyldodecyl 7-methyloctanoate;8-methylnonyl 7-methyloctanoate
CID 175956194
12-methyltridecyl 11-methyldodecanoate
CID 118937186
bis(18-methylnonadecyl) dodecanedioate
CID 57370184

Frequently Asked Questions

What is the IUPAC name of 9-methyldecyl 3-[3-(9-methyldecoxy)-3-oxopropyl]sulfanylpropanoate?
The IUPAC name of 9-methyldecyl 3-[3-(9-methyldecoxy)-3-oxopropyl]sulfanylpropanoate (CID 121342282) is 9-methyldecyl 3-[3-(9-methyldecoxy)-3-oxopropyl]sulfanylpropanoate.
What is the SMILES notation for 9-methyldecyl 3-[3-(9-methyldecoxy)-3-oxopropyl]sulfanylpropanoate?
The canonical SMILES for 9-methyldecyl 3-[3-(9-methyldecoxy)-3-oxopropyl]sulfanylpropanoate is CC(C)CCCCCCCCOC(=O)CCSCCC(=O)OCCCCCCCCC(C)C.
What is the InChIKey of 9-methyldecyl 3-[3-(9-methyldecoxy)-3-oxopropyl]sulfanylpropanoate?
The InChIKey is RMFLEPNIJIPELA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H54O4S/c1-25(2)17-13-9-5-7-11-15-21-31-27(29)19-23-33-24-20-28(30)32-22-16-12-8-6-10-14-18-26(3)4/h25-26H,5-24H2,1-4H3.
What are the key properties of 9-methyldecyl 3-[3-(9-methyldecoxy)-3-oxopropyl]sulfanylpropanoate?
9-methyldecyl 3-[3-(9-methyldecoxy)-3-oxopropyl]sulfanylpropanoate has a molecular weight of 486.80 g/mol, XLogP of 8.36, 24 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methyldecyl 3-[3-(9-methyldecoxy)-3-oxopropyl]sulfanylpropanoate is sourced from PubChem (CID 121342282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).