ethyl 4-methoxy-3-(3-octoxy-3-oxopropyl)sulfanylbenzoate

C21H32O5S — CID 66765112

IUPACethyl 4-methoxy-3-(3-octoxy-3-oxopropyl)sulfanylbenzoate
SMILESCCCCCCCCOC(=O)CCSc1cc(C(=O)OCC)ccc1OC
InChIInChI=1S/C21H32O5S/c1-4-6-7-8-9-10-14-26-20(22)13-15-27-19-16-17(21(23)25-5-2)11-12-18(19)24-3/h11-12,16H,4-10,13-15H2,1-3H3
InChIKeyMQGQUOKULZZXTR-UHFFFAOYSA-N
MW396.55 g/mol
LogP5.26
Rot. Bonds14

About ethyl 4-methoxy-3-(3-octoxy-3-oxopropyl)sulfanylbenzoate

ethyl 4-methoxy-3-(3-octoxy-3-oxopropyl)sulfanylbenzoate (PubChem CID 66765112) has the molecular formula C21H32O5S and a molecular weight of 396.55 g/mol. Its IUPAC name is ethyl 4-methoxy-3-(3-octoxy-3-oxopropyl)sulfanylbenzoate.

Molecular Properties

Compound Nameethyl 4-methoxy-3-(3-octoxy-3-oxopropyl)sulfanylbenzoate
PubChem CID66765112
Molecular FormulaC21H32O5S
Molecular Weight396.55 g/mol
Exact Mass396.20
IUPAC Nameethyl 4-methoxy-3-(3-octoxy-3-oxopropyl)sulfanylbenzoate
SMILESCCCCCCCCOC(=O)CCSc1cc(C(=O)OCC)ccc1OC
InChIInChI=1S/C21H32O5S/c1-4-6-7-8-9-10-14-26-20(22)13-15-27-19-16-17(21(23)25-5-2)11-12-18(19)24-3/h11-12,16H,4-10,13-15H2,1-3H3
InChIKeyMQGQUOKULZZXTR-UHFFFAOYSA-N
XLogP5.26
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.55
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

dodecyl 4-methoxy-3-methylbenzoate
CID 54385488
ethyl 3-methoxy-4-pentanoyloxybenzoate
CID 91527974
hexyl 3-hydroxy-4-methoxybenzoate
CID 3035997
hexyl 3-amino-4-methoxybenzoate
CID 61310261
6-methoxyhexyl 3-methoxy-4-pentoxybenzoate
CID 90138665
6-methoxyhexyl 4-hexoxy-3-methoxybenzoate
CID 121336036
hexadecyl 4-amino-3-methoxybenzoate
CID 154161759
6-hydroxyhexyl 3-methoxy-4-pentoxybenzoate
CID 126732916
hexyl 3,4-dimethylbenzoate
CID 91752170
3-O-decyl 1-O-ethyl benzene-1,3-dicarboxylate
CID 525144
propyl 3-methoxy-4-pentoxybenzoate
CID 82186336
ethyl 4-octoxybenzoate
CID 18955745

Frequently Asked Questions

What is the IUPAC name of ethyl 4-methoxy-3-(3-octoxy-3-oxopropyl)sulfanylbenzoate?
The IUPAC name of ethyl 4-methoxy-3-(3-octoxy-3-oxopropyl)sulfanylbenzoate (CID 66765112) is ethyl 4-methoxy-3-(3-octoxy-3-oxopropyl)sulfanylbenzoate.
What is the SMILES notation for ethyl 4-methoxy-3-(3-octoxy-3-oxopropyl)sulfanylbenzoate?
The canonical SMILES for ethyl 4-methoxy-3-(3-octoxy-3-oxopropyl)sulfanylbenzoate is CCCCCCCCOC(=O)CCSc1cc(C(=O)OCC)ccc1OC.
What is the InChIKey of ethyl 4-methoxy-3-(3-octoxy-3-oxopropyl)sulfanylbenzoate?
The InChIKey is MQGQUOKULZZXTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O5S/c1-4-6-7-8-9-10-14-26-20(22)13-15-27-19-16-17(21(23)25-5-2)11-12-18(19)24-3/h11-12,16H,4-10,13-15H2,1-3H3.
What are the key properties of ethyl 4-methoxy-3-(3-octoxy-3-oxopropyl)sulfanylbenzoate?
ethyl 4-methoxy-3-(3-octoxy-3-oxopropyl)sulfanylbenzoate has a molecular weight of 396.55 g/mol, XLogP of 5.26, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methoxy-3-(3-octoxy-3-oxopropyl)sulfanylbenzoate is sourced from PubChem (CID 66765112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).