tert-butyl 3-[4-oxo-4-[4-(16-oxo-1,4,7,10,13-pentaoxa-16λ4-thiacyclodocosane-18-carbonyl)phenyl]butoxy]propanoate

C34H54O11S — CID 158984412

IUPACtert-butyl 3-[4-oxo-4-[4-(16-oxo-1,4,7,10,13-pentaoxa-16λ4-thiacyclodocosane-18-carbonyl)phenyl]butoxy]propanoate
SMILESCC(C)(C)OC(=O)CCOCCCC(=O)c1ccc(C(=O)C2CCCCOCCOCCOCCOCCOCCS(=O)C2)cc1
InChIInChI=1S/C34H54O11S/c1-34(2,3)45-32(36)13-16-39-15-6-8-31(35)28-9-11-29(12-10-28)33(37)30-7-4-5-14-40-17-18-41-19-20-42-21-22-43-23-24-44-25-26-46(38)27-30/h9-12,30H,4-8,13-27H2,1-3H3
InChIKeyJPJYADGEFMIIOT-UHFFFAOYSA-N
MW670.86 g/mol
LogP4.21
Rot. Bonds10

About tert-butyl 3-[4-oxo-4-[4-(16-oxo-1,4,7,10,13-pentaoxa-16λ4-thiacyclodocosane-18-carbonyl)phenyl]butoxy]propanoate

tert-butyl 3-[4-oxo-4-[4-(16-oxo-1,4,7,10,13-pentaoxa-16λ4-thiacyclodocosane-18-carbonyl)phenyl]butoxy]propanoate (PubChem CID 158984412) has the molecular formula C34H54O11S and a molecular weight of 670.86 g/mol. Its IUPAC name is tert-butyl 3-[4-oxo-4-[4-(16-oxo-1,4,7,10,13-pentaoxa-16λ4-thiacyclodocosane-18-carbonyl)phenyl]butoxy]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[4-oxo-4-[4-(16-oxo-1,4,7,10,13-pentaoxa-16λ4-thiacyclodocosane-18-carbonyl)phenyl]butoxy]propanoate
PubChem CID158984412
Molecular FormulaC34H54O11S
Molecular Weight670.86 g/mol
Exact Mass670.34
IUPAC Nametert-butyl 3-[4-oxo-4-[4-(16-oxo-1,4,7,10,13-pentaoxa-16λ4-thiacyclodocosane-18-carbonyl)phenyl]butoxy]propanoate
SMILESCC(C)(C)OC(=O)CCOCCCC(=O)c1ccc(C(=O)C2CCCCOCCOCCOCCOCCOCCS(=O)C2)cc1
InChIInChI=1S/C34H54O11S/c1-34(2,3)45-32(36)13-16-39-15-6-8-31(35)28-9-11-29(12-10-28)33(37)30-7-4-5-14-40-17-18-41-19-20-42-21-22-43-23-24-44-25-26-46(38)27-30/h9-12,30H,4-8,13-27H2,1-3H3
InChIKeyJPJYADGEFMIIOT-UHFFFAOYSA-N
XLogP4.21
TPSA132.89 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.86
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

Diethyl 3-[(4-acetylphenyl)methyl]-4-(methylsulfonylmethyl)cyclopentane-1,1-dicarboxylate
CID 164668402
Ethyl 2-(acetylsulfanylmethyl)-4-oxo-4-phenylbutanoate
CID 14116659
Methyl 2-methyl-2-[2-(2-methylprop-2-enoyloxy)ethylsulfonyl]-3-oxo-3-phenylpropanoate
CID 54069553
2-Methoxyethyl 2-methylsulfanyl-3-oxo-3-phenylpropanoate
CID 57579338
[2-(4-Cyclohexylphenyl)-2-oxoethyl]-bis(3-hexoxy-3-oxopropyl)sulfanium
CID 59611893
Tert-butyl 3-(4-{[(3-methoxy-3-oxopropyl)thio]methyl}phenyl)-3-oxopropionate
CID 68884452
[1-Ethanethioylsulfanyl-3-methyl-4-(4-methylphenyl)-4-oxobutyl] 2,2-dimethylpropanoate
CID 90141665
[1-Ethoxycarbothioylsulfanyl-3-methyl-4-(4-methylphenyl)-4-oxobutyl] 2,2-dimethylpropanoate
CID 90143457
(3-Butylsulfanyloxolan-3-yl)-(4-methylphenyl)methanone
CID 90329102
Methyl 2-(ethylsulfanylmethyl)-4-(4-methylphenyl)-4-oxobutanoate
CID 139603714
Methyl 4-(4-methylphenyl)-2-(methylsulfinylmethyl)-4-oxobutanoate
CID 139603716
Diethyl 2-[4-(1,3-dithian-2-yl)benzoyl]butanedioate
CID 139674445

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-oxo-4-[4-(16-oxo-1,4,7,10,13-pentaoxa-16λ4-thiacyclodocosane-18-carbonyl)phenyl]butoxy]propanoate?
The IUPAC name of tert-butyl 3-[4-oxo-4-[4-(16-oxo-1,4,7,10,13-pentaoxa-16λ4-thiacyclodocosane-18-carbonyl)phenyl]butoxy]propanoate (CID 158984412) is tert-butyl 3-[4-oxo-4-[4-(16-oxo-1,4,7,10,13-pentaoxa-16λ4-thiacyclodocosane-18-carbonyl)phenyl]butoxy]propanoate.
What is the SMILES notation for tert-butyl 3-[4-oxo-4-[4-(16-oxo-1,4,7,10,13-pentaoxa-16λ4-thiacyclodocosane-18-carbonyl)phenyl]butoxy]propanoate?
The canonical SMILES for tert-butyl 3-[4-oxo-4-[4-(16-oxo-1,4,7,10,13-pentaoxa-16λ4-thiacyclodocosane-18-carbonyl)phenyl]butoxy]propanoate is CC(C)(C)OC(=O)CCOCCCC(=O)c1ccc(C(=O)C2CCCCOCCOCCOCCOCCOCCS(=O)C2)cc1.
What is the InChIKey of tert-butyl 3-[4-oxo-4-[4-(16-oxo-1,4,7,10,13-pentaoxa-16λ4-thiacyclodocosane-18-carbonyl)phenyl]butoxy]propanoate?
The InChIKey is JPJYADGEFMIIOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H54O11S/c1-34(2,3)45-32(36)13-16-39-15-6-8-31(35)28-9-11-29(12-10-28)33(37)30-7-4-5-14-40-17-18-41-19-20-42-21-22-43-23-24-44-25-26-46(38)27-30/h9-12,30H,4-8,13-27H2,1-3H3.
What are the key properties of tert-butyl 3-[4-oxo-4-[4-(16-oxo-1,4,7,10,13-pentaoxa-16λ4-thiacyclodocosane-18-carbonyl)phenyl]butoxy]propanoate?
tert-butyl 3-[4-oxo-4-[4-(16-oxo-1,4,7,10,13-pentaoxa-16λ4-thiacyclodocosane-18-carbonyl)phenyl]butoxy]propanoate has a molecular weight of 670.86 g/mol, XLogP of 4.21, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-oxo-4-[4-(16-oxo-1,4,7,10,13-pentaoxa-16λ4-thiacyclodocosane-18-carbonyl)phenyl]butoxy]propanoate is sourced from PubChem (CID 158984412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).