11-acetylsulfanylundecyl 4-methoxybenzoate

C21H32O4S — CID 56605061

IUPAC11-acetylsulfanylundecyl 4-methoxybenzoate
SMILESCOc1ccc(C(=O)OCCCCCCCCCCCSC(C)=O)cc1
InChIInChI=1S/C21H32O4S/c1-18(22)26-17-11-9-7-5-3-4-6-8-10-16-25-21(23)19-12-14-20(24-2)15-13-19/h12-15H,3-11,16-17H2,1-2H3
InChIKeyPEMSBCLVRPQCIL-UHFFFAOYSA-N
MW380.55 g/mol
LogP5.64
Rot. Bonds14

About 11-acetylsulfanylundecyl 4-methoxybenzoate

11-acetylsulfanylundecyl 4-methoxybenzoate (PubChem CID 56605061) has the molecular formula C21H32O4S and a molecular weight of 380.55 g/mol. Its IUPAC name is 11-acetylsulfanylundecyl 4-methoxybenzoate.

Molecular Properties

Compound Name11-acetylsulfanylundecyl 4-methoxybenzoate
PubChem CID56605061
Molecular FormulaC21H32O4S
Molecular Weight380.55 g/mol
Exact Mass380.20
IUPAC Name11-acetylsulfanylundecyl 4-methoxybenzoate
SMILESCOc1ccc(C(=O)OCCCCCCCCCCCSC(C)=O)cc1
InChIInChI=1S/C21H32O4S/c1-18(22)26-17-11-9-7-5-3-4-6-8-10-16-25-21(23)19-12-14-20(24-2)15-13-19/h12-15H,3-11,16-17H2,1-2H3
InChIKeyPEMSBCLVRPQCIL-UHFFFAOYSA-N
XLogP5.64
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.55
LogP ≤ 55.64
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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Related Compounds

8-(4-methoxybenzoyl)oxyoctyl 4-methoxybenzoate
CID 22375919
5-bromopentyl 4-methoxybenzoate
CID 164687331
icosyl 4-methoxybenzoate
CID 71438594
5-[4,5-bis(5-acetylsulfanylpentyl)-2-(5-benzoyloxypentyl)phenyl]pentyl benzoate
CID 71740622
6-(4-acetyloxybenzoyl)oxyhexyl 4-acetyloxybenzoate
CID 54565430
2-[2-(4-methoxybenzoyl)oxyethoxy]ethyl 4-methoxybenzoate
CID 154279201
3-azidopropyl 4-methoxybenzoate
CID 11447680
(4-hydroxy-4-methylpentyl) 4-methoxybenzoate
CID 102099474
12-(4-aminobenzoyl)oxydodecyl 4-aminobenzoate
CID 43836069
ditetradecyl benzene-1,4-dicarboxylate
CID 19868359
4-O-dodecyl 1-O-hexyl benzene-1,4-dicarboxylate
CID 91724658
bis[4-(4-tetradecoxycarbonylphenoxy)carbonylphenyl] 5-methoxybenzene-1,3-dicarboxylate
CID 102179326

Frequently Asked Questions

What is the IUPAC name of 11-acetylsulfanylundecyl 4-methoxybenzoate?
The IUPAC name of 11-acetylsulfanylundecyl 4-methoxybenzoate (CID 56605061) is 11-acetylsulfanylundecyl 4-methoxybenzoate.
What is the SMILES notation for 11-acetylsulfanylundecyl 4-methoxybenzoate?
The canonical SMILES for 11-acetylsulfanylundecyl 4-methoxybenzoate is COc1ccc(C(=O)OCCCCCCCCCCCSC(C)=O)cc1.
What is the InChIKey of 11-acetylsulfanylundecyl 4-methoxybenzoate?
The InChIKey is PEMSBCLVRPQCIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O4S/c1-18(22)26-17-11-9-7-5-3-4-6-8-10-16-25-21(23)19-12-14-20(24-2)15-13-19/h12-15H,3-11,16-17H2,1-2H3.
What are the key properties of 11-acetylsulfanylundecyl 4-methoxybenzoate?
11-acetylsulfanylundecyl 4-methoxybenzoate has a molecular weight of 380.55 g/mol, XLogP of 5.64, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-acetylsulfanylundecyl 4-methoxybenzoate is sourced from PubChem (CID 56605061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).