tert-butyl 2-[(2R)-2-methyl-2-octyl-5-oxothiophen-3-yl]oxyacetate

C19H32O4S — CID 10066880

IUPACtert-butyl 2-[(2R)-2-methyl-2-octyl-5-oxothiophen-3-yl]oxyacetate
SMILESCCCCCCCC[C@@]1(C)SC(=O)C=C1OCC(=O)OC(C)(C)C
InChIInChI=1S/C19H32O4S/c1-6-7-8-9-10-11-12-19(5)15(13-17(21)24-19)22-14-16(20)23-18(2,3)4/h13H,6-12,14H2,1-5H3/t19-/m1/s1
InChIKeyZMQJOWCLUZTLQE-LJQANCHMSA-N
MW356.53 g/mol
LogP5.01
Rot. Bonds10

About tert-butyl 2-[(2R)-2-methyl-2-octyl-5-oxothiophen-3-yl]oxyacetate

tert-butyl 2-[(2R)-2-methyl-2-octyl-5-oxothiophen-3-yl]oxyacetate (PubChem CID 10066880) has the molecular formula C19H32O4S and a molecular weight of 356.53 g/mol. Its IUPAC name is tert-butyl 2-[(2R)-2-methyl-2-octyl-5-oxothiophen-3-yl]oxyacetate.

Molecular Properties

Compound Nametert-butyl 2-[(2R)-2-methyl-2-octyl-5-oxothiophen-3-yl]oxyacetate
PubChem CID10066880
Molecular FormulaC19H32O4S
Molecular Weight356.53 g/mol
Exact Mass356.20
IUPAC Nametert-butyl 2-[(2R)-2-methyl-2-octyl-5-oxothiophen-3-yl]oxyacetate
SMILESCCCCCCCC[C@@]1(C)SC(=O)C=C1OCC(=O)OC(C)(C)C
InChIInChI=1S/C19H32O4S/c1-6-7-8-9-10-11-12-19(5)15(13-17(21)24-19)22-14-16(20)23-18(2,3)4/h13H,6-12,14H2,1-5H3/t19-/m1/s1
InChIKeyZMQJOWCLUZTLQE-LJQANCHMSA-N
XLogP5.01
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.53
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl 2-[(2R)-2-methyl-2-octyl-5-oxothiophen-3-yl]oxyacetate with MolForge

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Related Compounds

(5R)-4-(4-chlorobutoxy)-5-methyl-5-octylthiophen-2-one
CID 10246217
[(2R)-2-methyl-2-octyl-5-oxothiophen-3-yl] prop-2-enyl carbonate
CID 10359032
5-methyl-4-[2-[4-(4-methylphenyl)piperazin-1-yl]-2-oxoethoxy]-5-octylthiophen-2-one
CID 90364649
(5R)-5-hexyl-4-hydroxy-5-methylthiophen-2-one
CID 135449011
4-[2-[4-[(4-methoxycyclohexa-2,4-dien-1-yl)methyl]piperazin-1-yl]-2-oxoethoxy]-5-methyl-5-octylthiophen-2-one
CID 70948757
tert-butyl octacosanoate
CID 174872722
tert-butyl 2-(3-hexoxypropoxy)acetate
CID 122428498
[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl] pentanoate
CID 142653936
tert-butyl decanoate;hydrochloride
CID 172828660
tert-butyl decanoate;hydrobromide
CID 172791977
butane;tert-butyl nonanoate
CID 175191905
tert-butyl dodecanoate;hydrate
CID 159574999

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(2R)-2-methyl-2-octyl-5-oxothiophen-3-yl]oxyacetate?
The IUPAC name of tert-butyl 2-[(2R)-2-methyl-2-octyl-5-oxothiophen-3-yl]oxyacetate (CID 10066880) is tert-butyl 2-[(2R)-2-methyl-2-octyl-5-oxothiophen-3-yl]oxyacetate.
What is the SMILES notation for tert-butyl 2-[(2R)-2-methyl-2-octyl-5-oxothiophen-3-yl]oxyacetate?
The canonical SMILES for tert-butyl 2-[(2R)-2-methyl-2-octyl-5-oxothiophen-3-yl]oxyacetate is CCCCCCCC[C@@]1(C)SC(=O)C=C1OCC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[(2R)-2-methyl-2-octyl-5-oxothiophen-3-yl]oxyacetate?
The InChIKey is ZMQJOWCLUZTLQE-LJQANCHMSA-N. The full InChI is InChI=1S/C19H32O4S/c1-6-7-8-9-10-11-12-19(5)15(13-17(21)24-19)22-14-16(20)23-18(2,3)4/h13H,6-12,14H2,1-5H3/t19-/m1/s1.
What are the key properties of tert-butyl 2-[(2R)-2-methyl-2-octyl-5-oxothiophen-3-yl]oxyacetate?
tert-butyl 2-[(2R)-2-methyl-2-octyl-5-oxothiophen-3-yl]oxyacetate has a molecular weight of 356.53 g/mol, XLogP of 5.01, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(2R)-2-methyl-2-octyl-5-oxothiophen-3-yl]oxyacetate is sourced from PubChem (CID 10066880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).