methyl [(2R)-2-methyl-2-octyl-5-oxothiophen-3-yl] carbonate

C15H24O4S — CID 10040479

IUPACmethyl [(2R)-2-methyl-2-octyl-5-oxothiophen-3-yl] carbonate
SMILESCCCCCCCC[C@@]1(C)SC(=O)C=C1OC(=O)OC
InChIInChI=1S/C15H24O4S/c1-4-5-6-7-8-9-10-15(2)12(11-13(16)20-15)19-14(17)18-3/h11H,4-10H2,1-3H3/t15-/m1/s1
InChIKeyBQAABGDFSMHCNL-OAHLLOKOSA-N
MW300.42 g/mol
LogP4.44
Rot. Bonds8

About methyl [(2R)-2-methyl-2-octyl-5-oxothiophen-3-yl] carbonate

methyl [(2R)-2-methyl-2-octyl-5-oxothiophen-3-yl] carbonate (PubChem CID 10040479) has the molecular formula C15H24O4S and a molecular weight of 300.42 g/mol. Its IUPAC name is methyl [(2R)-2-methyl-2-octyl-5-oxothiophen-3-yl] carbonate.

Molecular Properties

Compound Namemethyl [(2R)-2-methyl-2-octyl-5-oxothiophen-3-yl] carbonate
PubChem CID10040479
Molecular FormulaC15H24O4S
Molecular Weight300.42 g/mol
Exact Mass300.14
IUPAC Namemethyl [(2R)-2-methyl-2-octyl-5-oxothiophen-3-yl] carbonate
SMILESCCCCCCCC[C@@]1(C)SC(=O)C=C1OC(=O)OC
InChIInChI=1S/C15H24O4S/c1-4-5-6-7-8-9-10-15(2)12(11-13(16)20-15)19-14(17)18-3/h11H,4-10H2,1-3H3/t15-/m1/s1
InChIKeyBQAABGDFSMHCNL-OAHLLOKOSA-N
XLogP4.44
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.42
LogP ≤ 54.44
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'}

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Related Compounds

[(2R)-2-methyl-2-octyl-5-oxothiophen-3-yl] prop-2-enyl carbonate
CID 10359032
(5R)-4-(4-chlorobutoxy)-5-methyl-5-octylthiophen-2-one
CID 10246217
tert-butyl 2-[(2R)-2-methyl-2-octyl-5-oxothiophen-3-yl]oxyacetate
CID 10066880
(5R)-5-hexyl-4-hydroxy-5-methylthiophen-2-one
CID 135449011
(5R)-5-hexyl-4,5-dimethylthiophen-2-one
CID 59131231
5-methyl-5-octyl-4-(2-oxo-2-piperidin-1-ylethoxy)thiophen-2-one
CID 58521042
2-(2-methyl-2-octyl-5-oxothiophen-3-yl)oxy-N-[2-(trifluoromethyl)phenyl]acetamide
CID 44545963
5-methyl-4-[2-[4-(4-methylphenyl)piperazin-1-yl]-2-oxoethoxy]-5-octylthiophen-2-one
CID 90364649
4-[2-[4-[(4-methoxycyclohexa-2,4-dien-1-yl)methyl]piperazin-1-yl]-2-oxoethoxy]-5-methyl-5-octylthiophen-2-one
CID 70948757
2-[(5-methyl-5-octyl-2H-thiophen-4-yl)oxy]-2-oxoacetic acid
CID 142782878
(5R)-5-decyl-4-hydroxy-3,5-dimethylthiophen-2-one
CID 136502772
5-decyl-3,5-dimethylthiolane-2,4-dione
CID 91220304

Frequently Asked Questions

What is the IUPAC name of methyl [(2R)-2-methyl-2-octyl-5-oxothiophen-3-yl] carbonate?
The IUPAC name of methyl [(2R)-2-methyl-2-octyl-5-oxothiophen-3-yl] carbonate (CID 10040479) is methyl [(2R)-2-methyl-2-octyl-5-oxothiophen-3-yl] carbonate.
What is the SMILES notation for methyl [(2R)-2-methyl-2-octyl-5-oxothiophen-3-yl] carbonate?
The canonical SMILES for methyl [(2R)-2-methyl-2-octyl-5-oxothiophen-3-yl] carbonate is CCCCCCCC[C@@]1(C)SC(=O)C=C1OC(=O)OC.
What is the InChIKey of methyl [(2R)-2-methyl-2-octyl-5-oxothiophen-3-yl] carbonate?
The InChIKey is BQAABGDFSMHCNL-OAHLLOKOSA-N. The full InChI is InChI=1S/C15H24O4S/c1-4-5-6-7-8-9-10-15(2)12(11-13(16)20-15)19-14(17)18-3/h11H,4-10H2,1-3H3/t15-/m1/s1.
What are the key properties of methyl [(2R)-2-methyl-2-octyl-5-oxothiophen-3-yl] carbonate?
methyl [(2R)-2-methyl-2-octyl-5-oxothiophen-3-yl] carbonate has a molecular weight of 300.42 g/mol, XLogP of 4.44, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl [(2R)-2-methyl-2-octyl-5-oxothiophen-3-yl] carbonate is sourced from PubChem (CID 10040479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).