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

C18H32O4S4 — CID 54142403

IUPAC2-ethyl-4-methyl-5-oxo-5-(1,4,8,11-tetrathiacyclotetradec-6-yloxy)pentanoic acid
SMILESCCC(CC(C)C(=O)OC1CSCCSCCCSCCSC1)C(=O)O
InChIInChI=1S/C18H32O4S4/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)
InChIKeyOBZVHQKNFBBZCD-UHFFFAOYSA-N
MW440.72 g/mol
LogP4.37
Rot. Bonds6

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

2-ethyl-4-methyl-5-oxo-5-(1,4,8,11-tetrathiacyclotetradec-6-yloxy)pentanoic acid (PubChem CID 54142403) has the molecular formula C18H32O4S4 and a molecular weight of 440.72 g/mol. Its IUPAC name is 2-ethyl-4-methyl-5-oxo-5-(1,4,8,11-tetrathiacyclotetradec-6-yloxy)pentanoic acid.

Molecular Properties

Compound Name2-ethyl-4-methyl-5-oxo-5-(1,4,8,11-tetrathiacyclotetradec-6-yloxy)pentanoic acid
PubChem CID54142403
Molecular FormulaC18H32O4S4
Molecular Weight440.72 g/mol
Exact Mass440.12
IUPAC Name2-ethyl-4-methyl-5-oxo-5-(1,4,8,11-tetrathiacyclotetradec-6-yloxy)pentanoic acid
SMILESCCC(CC(C)C(=O)OC1CSCCSCCCSCCSC1)C(=O)O
InChIInChI=1S/C18H32O4S4/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)
InChIKeyOBZVHQKNFBBZCD-UHFFFAOYSA-N
XLogP4.37
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.72
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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
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
[5-[7-[6-[7-[5-[2-(3-Hydroxypropyl)-5-(6-propan-2-ylsulfanylhexylsulfanyl)pentanoyl]oxypentanoyloxy]-4-propan-2-yloxycarbonylheptyl]sulfanylhexylsulfanyl]-4-propan-2-yloxycarbonylheptoxy]-5-oxopentyl] 2-(3-hydroxypropyl)-5-(6-propan-2-ylsulfanylhexylsulfanyl)pentanoate
CID 129012901

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?
The IUPAC name of 2-ethyl-4-methyl-5-oxo-5-(1,4,8,11-tetrathiacyclotetradec-6-yloxy)pentanoic acid (CID 54142403) is 2-ethyl-4-methyl-5-oxo-5-(1,4,8,11-tetrathiacyclotetradec-6-yloxy)pentanoic acid.
What is the SMILES notation for 2-ethyl-4-methyl-5-oxo-5-(1,4,8,11-tetrathiacyclotetradec-6-yloxy)pentanoic acid?
The canonical SMILES for 2-ethyl-4-methyl-5-oxo-5-(1,4,8,11-tetrathiacyclotetradec-6-yloxy)pentanoic acid is 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?
The InChIKey is OBZVHQKNFBBZCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32O4S4/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).
What are the key properties of 2-ethyl-4-methyl-5-oxo-5-(1,4,8,11-tetrathiacyclotetradec-6-yloxy)pentanoic acid?
2-ethyl-4-methyl-5-oxo-5-(1,4,8,11-tetrathiacyclotetradec-6-yloxy)pentanoic acid has a molecular weight of 440.72 g/mol, XLogP of 4.37, 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 is sourced from PubChem (CID 54142403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).