5-methyl-5-octyl-4-prop-2-enoxy-3-prop-2-enylthiophen-2-one

C19H30O2S — CID 11198074

IUPAC5-methyl-5-octyl-4-prop-2-enoxy-3-prop-2-enylthiophen-2-one
SMILESC=CCOC1=C(CC=C)C(=O)SC1(C)CCCCCCCC
InChIInChI=1S/C19H30O2S/c1-5-8-9-10-11-12-14-19(4)17(21-15-7-3)16(13-6-2)18(20)22-19/h6-7H,2-3,5,8-15H2,1,4H3
InChIKeyIUAVUWOXUWLTBC-UHFFFAOYSA-N
MW322.51 g/mol
LogP5.80
Rot. Bonds12

About 5-methyl-5-octyl-4-prop-2-enoxy-3-prop-2-enylthiophen-2-one

5-methyl-5-octyl-4-prop-2-enoxy-3-prop-2-enylthiophen-2-one (PubChem CID 11198074) has the molecular formula C19H30O2S and a molecular weight of 322.51 g/mol. Its IUPAC name is 5-methyl-5-octyl-4-prop-2-enoxy-3-prop-2-enylthiophen-2-one.

Molecular Properties

Compound Name5-methyl-5-octyl-4-prop-2-enoxy-3-prop-2-enylthiophen-2-one
PubChem CID11198074
Molecular FormulaC19H30O2S
Molecular Weight322.51 g/mol
Exact Mass322.20
IUPAC Name5-methyl-5-octyl-4-prop-2-enoxy-3-prop-2-enylthiophen-2-one
SMILESC=CCOC1=C(CC=C)C(=O)SC1(C)CCCCCCCC
InChIInChI=1S/C19H30O2S/c1-5-8-9-10-11-12-14-19(4)17(21-15-7-3)16(13-6-2)18(20)22-19/h6-7H,2-3,5,8-15H2,1,4H3
InChIKeyIUAVUWOXUWLTBC-UHFFFAOYSA-N
XLogP5.80
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.51
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

5-methyl-5-octyl-3,3-bis(prop-2-enyl)thiolane-2,4-dione
CID 11738801
(5R)-5-decyl-4-hydroxy-3,5-dimethylthiophen-2-one
CID 136502772
[(2R)-2-methyl-2-octyl-5-oxothiophen-3-yl] prop-2-enyl carbonate
CID 10359032
(5S)-5-decyl-4-methoxy-3,5-dimethylthiophen-2-one;(5R)-5-decyl-3,3,5-trimethylthiolane-2,4-dione
CID 158073082
(5R)-4-(4-chlorobutoxy)-5-methyl-5-octylthiophen-2-one
CID 10246217
(3Z)-5-methyl-5-octyl-3-(2,2,2-trifluoro-1-hydroxyethylidene)thiolane-2,4-dione
CID 135499822
(5R)-5-hexyl-4,5-dimethylthiophen-2-one
CID 59131231
5-decyl-3,5-dimethylthiolane-2,4-dione
CID 91220304
3-octyl-4-prop-2-enylfuran-2,5-dione
CID 71418723
(5R)-5-hexyl-4-hydroxy-5-methylthiophen-2-one
CID 135449011
2-decyl-2,3,4-trimethyl-5-methylidenethiophene
CID 142075084
(E)-1-prop-2-enoxyundec-1-ene
CID 71775346

Frequently Asked Questions

What is the IUPAC name of 5-methyl-5-octyl-4-prop-2-enoxy-3-prop-2-enylthiophen-2-one?
The IUPAC name of 5-methyl-5-octyl-4-prop-2-enoxy-3-prop-2-enylthiophen-2-one (CID 11198074) is 5-methyl-5-octyl-4-prop-2-enoxy-3-prop-2-enylthiophen-2-one.
What is the SMILES notation for 5-methyl-5-octyl-4-prop-2-enoxy-3-prop-2-enylthiophen-2-one?
The canonical SMILES for 5-methyl-5-octyl-4-prop-2-enoxy-3-prop-2-enylthiophen-2-one is C=CCOC1=C(CC=C)C(=O)SC1(C)CCCCCCCC.
What is the InChIKey of 5-methyl-5-octyl-4-prop-2-enoxy-3-prop-2-enylthiophen-2-one?
The InChIKey is IUAVUWOXUWLTBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O2S/c1-5-8-9-10-11-12-14-19(4)17(21-15-7-3)16(13-6-2)18(20)22-19/h6-7H,2-3,5,8-15H2,1,4H3.
What are the key properties of 5-methyl-5-octyl-4-prop-2-enoxy-3-prop-2-enylthiophen-2-one?
5-methyl-5-octyl-4-prop-2-enoxy-3-prop-2-enylthiophen-2-one has a molecular weight of 322.51 g/mol, XLogP of 5.80, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-5-octyl-4-prop-2-enoxy-3-prop-2-enylthiophen-2-one is sourced from PubChem (CID 11198074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).