methyl 3-[2-methoxy-4-(3-methylsulfanylpropoxy)phenyl]octanoate

C20H32O4S — CID 19348689

IUPACmethyl 3-[2-methoxy-4-(3-methylsulfanylpropoxy)phenyl]octanoate
SMILESCCCCCC(CC(=O)OC)c1ccc(OCCCSC)cc1OC
InChIInChI=1S/C20H32O4S/c1-5-6-7-9-16(14-20(21)23-3)18-11-10-17(15-19(18)22-2)24-12-8-13-25-4/h10-11,15-16H,5-9,12-14H2,1-4H3
InChIKeyUKDRDOQJYJPUJC-UHFFFAOYSA-N
MW368.54 g/mol
LogP5.05
Rot. Bonds13

About methyl 3-[2-methoxy-4-(3-methylsulfanylpropoxy)phenyl]octanoate

methyl 3-[2-methoxy-4-(3-methylsulfanylpropoxy)phenyl]octanoate (PubChem CID 19348689) has the molecular formula C20H32O4S and a molecular weight of 368.54 g/mol. Its IUPAC name is methyl 3-[2-methoxy-4-(3-methylsulfanylpropoxy)phenyl]octanoate.

Molecular Properties

Compound Namemethyl 3-[2-methoxy-4-(3-methylsulfanylpropoxy)phenyl]octanoate
PubChem CID19348689
Molecular FormulaC20H32O4S
Molecular Weight368.54 g/mol
Exact Mass368.20
IUPAC Namemethyl 3-[2-methoxy-4-(3-methylsulfanylpropoxy)phenyl]octanoate
SMILESCCCCCC(CC(=O)OC)c1ccc(OCCCSC)cc1OC
InChIInChI=1S/C20H32O4S/c1-5-6-7-9-16(14-20(21)23-3)18-11-10-17(15-19(18)22-2)24-12-8-13-25-4/h10-11,15-16H,5-9,12-14H2,1-4H3
InChIKeyUKDRDOQJYJPUJC-UHFFFAOYSA-N
XLogP5.05
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.54
LogP ≤ 55.05
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

methyl 3-[2-methoxy-4-(3-methylsulfonylpropoxy)phenyl]octanoate
CID 139784337
3-[2-methoxy-4-(3-methoxypropoxy)phenyl]octanoic acid
CID 19348523
methyl 3-[4-(2-ethoxyethoxy)-2-methoxyphenyl]-5-methylhexanoate
CID 19348584
3-[4-(hydroxymethyl)-2-methoxyphenyl]octanoic acid
CID 19348473
methyl 3-phenylundecanoate
CID 608715
4-tert-butyl-3-[3-(4-ethoxy-2-methoxyphenyl)octanoylamino]-N-methylbenzamide
CID 70284498
3-(2-methoxy-4-propan-2-ylsulfonylphenyl)octanoic acid
CID 19348452
N-[5-(aminomethyl)-2-tert-butylphenyl]-3-(2,4-dimethoxyphenyl)octanamide
CID 19348478
3-(2-methoxy-4-propylsulfonylphenyl)undecanoic acid
CID 139784297
ethyl 3-(5-acetyl-2,3-dimethoxyphenyl)octanoate
CID 54041171
methyl (3R)-3-amino-3-(2,4-dimethoxyphenyl)propanoate;hydrochloride
CID 171246679
(4R)-4-(2,4-dimethoxyphenyl)-4-hydroxybutan-2-one
CID 131874680

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-methoxy-4-(3-methylsulfanylpropoxy)phenyl]octanoate?
The IUPAC name of methyl 3-[2-methoxy-4-(3-methylsulfanylpropoxy)phenyl]octanoate (CID 19348689) is methyl 3-[2-methoxy-4-(3-methylsulfanylpropoxy)phenyl]octanoate.
What is the SMILES notation for methyl 3-[2-methoxy-4-(3-methylsulfanylpropoxy)phenyl]octanoate?
The canonical SMILES for methyl 3-[2-methoxy-4-(3-methylsulfanylpropoxy)phenyl]octanoate is CCCCCC(CC(=O)OC)c1ccc(OCCCSC)cc1OC.
What is the InChIKey of methyl 3-[2-methoxy-4-(3-methylsulfanylpropoxy)phenyl]octanoate?
The InChIKey is UKDRDOQJYJPUJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32O4S/c1-5-6-7-9-16(14-20(21)23-3)18-11-10-17(15-19(18)22-2)24-12-8-13-25-4/h10-11,15-16H,5-9,12-14H2,1-4H3.
What are the key properties of methyl 3-[2-methoxy-4-(3-methylsulfanylpropoxy)phenyl]octanoate?
methyl 3-[2-methoxy-4-(3-methylsulfanylpropoxy)phenyl]octanoate has a molecular weight of 368.54 g/mol, XLogP of 5.05, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-methoxy-4-(3-methylsulfanylpropoxy)phenyl]octanoate is sourced from PubChem (CID 19348689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).