2-ethyl-4-methyl-5-oxo-5-(1,4,8,11-tetrathiacyclotetradec-6-yloxy)pentanoic acid;methane

C22H48O4S4 — CID 158052027

IUPAC2-ethyl-4-methyl-5-oxo-5-(1,4,8,11-tetrathiacyclotetradec-6-yloxy)pentanoic acid;methane
SMILESC.C.C.C.CCC(CC(C)C(=O)OC1CSCCSCCCSCCSC1)C(=O)O
InChIInChI=1S/C18H32O4S4.4CH4/c1-3-15(17(19)20)11-14(2)18(21)22-16-12-25-9-7-23-5-4-6-24-8-10-26-13-16;;;;/h14-16H,3-13H2,1-2H3,(H,19,20);4*1H4
InChIKeyFJPDYKDYJJGGCQ-UHFFFAOYSA-N
MW504.89 g/mol
LogP6.92
Rot. Bonds6

About 2-ethyl-4-methyl-5-oxo-5-(1,4,8,11-tetrathiacyclotetradec-6-yloxy)pentanoic acid;methane

2-ethyl-4-methyl-5-oxo-5-(1,4,8,11-tetrathiacyclotetradec-6-yloxy)pentanoic acid;methane (PubChem CID 158052027) has the molecular formula C22H48O4S4 and a molecular weight of 504.89 g/mol. Its IUPAC name is 2-ethyl-4-methyl-5-oxo-5-(1,4,8,11-tetrathiacyclotetradec-6-yloxy)pentanoic acid;methane.

Molecular Properties

Compound Name2-ethyl-4-methyl-5-oxo-5-(1,4,8,11-tetrathiacyclotetradec-6-yloxy)pentanoic acid;methane
PubChem CID158052027
Molecular FormulaC22H48O4S4
Molecular Weight504.89 g/mol
Exact Mass504.24
IUPAC Name2-ethyl-4-methyl-5-oxo-5-(1,4,8,11-tetrathiacyclotetradec-6-yloxy)pentanoic acid;methane
SMILESC.C.C.C.CCC(CC(C)C(=O)OC1CSCCSCCCSCCSC1)C(=O)O
InChIInChI=1S/C18H32O4S4.4CH4/c1-3-15(17(19)20)11-14(2)18(21)22-16-12-25-9-7-23-5-4-6-24-8-10-26-13-16;;;;/h14-16H,3-13H2,1-2H3,(H,19,20);4*1H4
InChIKeyFJPDYKDYJJGGCQ-UHFFFAOYSA-N
XLogP6.92
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.89
LogP ≤ 56.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-ethyl-4-methyl-5-oxo-5-(1,4,8,11-tetrathiacyclotetradec-6-yloxy)pentanoic acid;methane with MolForge

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Related Compounds

Bis(2-ethylhexyl) 3-propylsulfanylpentanedioate
CID 20764785
3-(4-Butyloctylsulfanyl)-5-[3-(4-butyloctylsulfanyl)-4-carboxypentoxy]-2-methylpentanoic acid
CID 22908270
5-[4-Carboxy-3-(5-propylnonylsulfanyl)pentoxy]-2-methyl-3-(5-propylnonylsulfanyl)pentanoic acid
CID 22908304
2-Ethyl-4-methyl-5-oxo-5-(1,4,8,11-tetrathiacyclotetradec-6-yloxy)pentanoic acid
CID 54142403
CID 59990220
CID 59990220
1-O-[3-(2,3-dihydroxypropylsulfanyl)-2-hydroxypropyl] 5-O-(2-ethylhexyl) 4-ethyl-2,2,4-trimethylpentanedioate
CID 90276108
1-O-[3-(2,3-dihydroxypropylsulfanyl)-2-hydroxypropyl] 5-O-(2-methylpropyl) 4-ethyl-2,2,4-trimethylpentanedioate
CID 90276111
1-O-[3-(2,3-dihydroxypropylsulfanyl)-2-hydroxypropyl] 5-O-(2-methoxyethyl) 4-ethyl-2,2,4-trimethylpentanedioate
CID 90276112
1-O-[3-(2,3-dihydroxypropylsulfanyl)-2-hydroxypropyl] 5-O-(2-methylpropyl) 4-ethyl-2,2-dimethylpentanedioate
CID 122691335
1-O-[3-(2,3-dihydroxypropylsulfanyl)-2-hydroxypropyl] 5-O-(2-ethylhexyl) 4-ethyl-2,2-dimethylpentanedioate
CID 122691337
1-O-[3-(2,3-dihydroxypropylsulfanyl)-2-hydroxypropyl] 5-O-(2-methoxyethyl) 4-ethyl-2,2-dimethylpentanedioate
CID 122691354
[5-[7-[2-[2-[2-[7-[5-[2-(3-Hydroxypropyl)-5-[2-[2-(2-propan-2-ylsulfanylethoxy)ethoxy]ethylsulfanyl]pentanoyl]oxypentanoyloxy]-4-propan-2-yloxycarbonylheptyl]sulfanylethoxy]ethoxy]ethylsulfanyl]-4-propan-2-yloxycarbonylheptoxy]-5-oxopentyl] 2-(3-hydroxypropyl)-5-[2-[2-(2-propan-2-ylsulfanylethoxy)ethoxy]ethylsulfanyl]pentanoate
CID 129012900

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-methyl-5-oxo-5-(1,4,8,11-tetrathiacyclotetradec-6-yloxy)pentanoic acid;methane?
The IUPAC name of 2-ethyl-4-methyl-5-oxo-5-(1,4,8,11-tetrathiacyclotetradec-6-yloxy)pentanoic acid;methane (CID 158052027) is 2-ethyl-4-methyl-5-oxo-5-(1,4,8,11-tetrathiacyclotetradec-6-yloxy)pentanoic acid;methane.
What is the SMILES notation for 2-ethyl-4-methyl-5-oxo-5-(1,4,8,11-tetrathiacyclotetradec-6-yloxy)pentanoic acid;methane?
The canonical SMILES for 2-ethyl-4-methyl-5-oxo-5-(1,4,8,11-tetrathiacyclotetradec-6-yloxy)pentanoic acid;methane is C.C.C.C.CCC(CC(C)C(=O)OC1CSCCSCCCSCCSC1)C(=O)O.
What is the InChIKey of 2-ethyl-4-methyl-5-oxo-5-(1,4,8,11-tetrathiacyclotetradec-6-yloxy)pentanoic acid;methane?
The InChIKey is FJPDYKDYJJGGCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32O4S4.4CH4/c1-3-15(17(19)20)11-14(2)18(21)22-16-12-25-9-7-23-5-4-6-24-8-10-26-13-16;;;;/h14-16H,3-13H2,1-2H3,(H,19,20);4*1H4.
What are the key properties of 2-ethyl-4-methyl-5-oxo-5-(1,4,8,11-tetrathiacyclotetradec-6-yloxy)pentanoic acid;methane?
2-ethyl-4-methyl-5-oxo-5-(1,4,8,11-tetrathiacyclotetradec-6-yloxy)pentanoic acid;methane has a molecular weight of 504.89 g/mol, XLogP of 6.92, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-methyl-5-oxo-5-(1,4,8,11-tetrathiacyclotetradec-6-yloxy)pentanoic acid;methane is sourced from PubChem (CID 158052027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).