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

C17H26O4S — CID 10359032

IUPAC[(2R)-2-methyl-2-octyl-5-oxothiophen-3-yl] prop-2-enyl carbonate
SMILESC=CCOC(=O)OC1=CC(=O)S[C@]1(C)CCCCCCCC
InChIInChI=1S/C17H26O4S/c1-4-6-7-8-9-10-11-17(3)14(13-15(18)22-17)21-16(19)20-12-5-2/h5,13H,2,4,6-12H2,1,3H3/t17-/m1/s1
InChIKeyXDDLDGZVXOBPAM-QGZVFWFLSA-N
MW326.46 g/mol
LogP4.99
Rot. Bonds10

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

[(2R)-2-methyl-2-octyl-5-oxothiophen-3-yl] prop-2-enyl carbonate (PubChem CID 10359032) has the molecular formula C17H26O4S and a molecular weight of 326.46 g/mol. Its IUPAC name is [(2R)-2-methyl-2-octyl-5-oxothiophen-3-yl] prop-2-enyl carbonate.

Molecular Properties

Compound Name[(2R)-2-methyl-2-octyl-5-oxothiophen-3-yl] prop-2-enyl carbonate
PubChem CID10359032
Molecular FormulaC17H26O4S
Molecular Weight326.46 g/mol
Exact Mass326.16
IUPAC Name[(2R)-2-methyl-2-octyl-5-oxothiophen-3-yl] prop-2-enyl carbonate
SMILESC=CCOC(=O)OC1=CC(=O)S[C@]1(C)CCCCCCCC
InChIInChI=1S/C17H26O4S/c1-4-6-7-8-9-10-11-17(3)14(13-15(18)22-17)21-16(19)20-12-5-2/h5,13H,2,4,6-12H2,1,3H3/t17-/m1/s1
InChIKeyXDDLDGZVXOBPAM-QGZVFWFLSA-N
XLogP4.99
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.46
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl [(2R)-2-methyl-2-octyl-5-oxothiophen-3-yl] carbonate
CID 10040479
(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-5-octyl-4-prop-2-enoxy-3-prop-2-enylthiophen-2-one
CID 11198074
5-methyl-5-octyl-3,3-bis(prop-2-enyl)thiolane-2,4-dione
CID 11738801
prop-2-enyl pentadecanoate
CID 87531612
prop-2-enyl tridecanoate
CID 91752122
4-[2-[4-[(4-methoxycyclohexa-2,4-dien-1-yl)methyl]piperazin-1-yl]-2-oxoethoxy]-5-methyl-5-octylthiophen-2-one
CID 70948757

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-methyl-2-octyl-5-oxothiophen-3-yl] prop-2-enyl carbonate?
The IUPAC name of [(2R)-2-methyl-2-octyl-5-oxothiophen-3-yl] prop-2-enyl carbonate (CID 10359032) is [(2R)-2-methyl-2-octyl-5-oxothiophen-3-yl] prop-2-enyl carbonate.
What is the SMILES notation for [(2R)-2-methyl-2-octyl-5-oxothiophen-3-yl] prop-2-enyl carbonate?
The canonical SMILES for [(2R)-2-methyl-2-octyl-5-oxothiophen-3-yl] prop-2-enyl carbonate is C=CCOC(=O)OC1=CC(=O)S[C@]1(C)CCCCCCCC.
What is the InChIKey of [(2R)-2-methyl-2-octyl-5-oxothiophen-3-yl] prop-2-enyl carbonate?
The InChIKey is XDDLDGZVXOBPAM-QGZVFWFLSA-N. The full InChI is InChI=1S/C17H26O4S/c1-4-6-7-8-9-10-11-17(3)14(13-15(18)22-17)21-16(19)20-12-5-2/h5,13H,2,4,6-12H2,1,3H3/t17-/m1/s1.
What are the key properties of [(2R)-2-methyl-2-octyl-5-oxothiophen-3-yl] prop-2-enyl carbonate?
[(2R)-2-methyl-2-octyl-5-oxothiophen-3-yl] prop-2-enyl carbonate has a molecular weight of 326.46 g/mol, XLogP of 4.99, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-methyl-2-octyl-5-oxothiophen-3-yl] prop-2-enyl carbonate is sourced from PubChem (CID 10359032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).