4-methyl-2-[(1E,3E)-nona-1,3-dienyl]-1,3-oxathiolan-5-one

C13H20O2S — CID 139877750

IUPAC4-methyl-2-[(1E,3E)-nona-1,3-dienyl]-1,3-oxathiolan-5-one
SMILESCCCCC/C=C/C=C/C1OC(=O)C(C)S1
InChIInChI=1S/C13H20O2S/c1-3-4-5-6-7-8-9-10-12-15-13(14)11(2)16-12/h7-12H,3-6H2,1-2H3/b8-7+,10-9+
InChIKeyKALISRWOHUPOKZ-XBLVEGMJSA-N
MW240.37 g/mol
LogP3.68
Rot. Bonds6

About 4-methyl-2-[(1E,3E)-nona-1,3-dienyl]-1,3-oxathiolan-5-one

4-methyl-2-[(1E,3E)-nona-1,3-dienyl]-1,3-oxathiolan-5-one (PubChem CID 139877750) has the molecular formula C13H20O2S and a molecular weight of 240.37 g/mol. Its IUPAC name is 4-methyl-2-[(1E,3E)-nona-1,3-dienyl]-1,3-oxathiolan-5-one.

Molecular Properties

Compound Name4-methyl-2-[(1E,3E)-nona-1,3-dienyl]-1,3-oxathiolan-5-one
PubChem CID139877750
Molecular FormulaC13H20O2S
Molecular Weight240.37 g/mol
Exact Mass240.12
IUPAC Name4-methyl-2-[(1E,3E)-nona-1,3-dienyl]-1,3-oxathiolan-5-one
SMILESCCCCC/C=C/C=C/C1OC(=O)C(C)S1
InChIInChI=1S/C13H20O2S/c1-3-4-5-6-7-8-9-10-12-15-13(14)11(2)16-12/h7-12H,3-6H2,1-2H3/b8-7+,10-9+
InChIKeyKALISRWOHUPOKZ-XBLVEGMJSA-N
XLogP3.68
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.37
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-oct-1-enyloxiran-2-one
CID 90850629
3-[(Z)-tridec-1-enyl]oxetane-2,4-dione
CID 156873685
3,4-bis(henicos-1-enyl)oxolane-2,5-dione
CID 139774485
4-methyl-2-nonyl-1,3-oxathiolan-5-one
CID 139877746
(22E)-heptatetraconta-22,24-diene
CID 56629131
2-[(E)-hept-1-enyl]-1,3-dioxolane-4,5-dione
CID 141004308
2-[(1E,3E)-nona-1,3-dienyl]-1,3-dioxolane
CID 13244502
3-dodec-1-enyl-4-hydroxy-5-methyloxolan-2-one
CID 162927797
(3S,4R,5R)-3-dodec-1-enyl-4-hydroxy-5-methyloxolan-2-one
CID 162927798
(5Z,7Z)-pentadeca-5,7-diene
CID 14270938
(5E,7E)-hexadeca-5,7-diene
CID 13032294
(3S,4S,5S)-4-[(E)-hept-1-enyl]-3-methyl-5-pentyloxolan-2-one
CID 11437064

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[(1E,3E)-nona-1,3-dienyl]-1,3-oxathiolan-5-one?
The IUPAC name of 4-methyl-2-[(1E,3E)-nona-1,3-dienyl]-1,3-oxathiolan-5-one (CID 139877750) is 4-methyl-2-[(1E,3E)-nona-1,3-dienyl]-1,3-oxathiolan-5-one.
What is the SMILES notation for 4-methyl-2-[(1E,3E)-nona-1,3-dienyl]-1,3-oxathiolan-5-one?
The canonical SMILES for 4-methyl-2-[(1E,3E)-nona-1,3-dienyl]-1,3-oxathiolan-5-one is CCCCC/C=C/C=C/C1OC(=O)C(C)S1.
What is the InChIKey of 4-methyl-2-[(1E,3E)-nona-1,3-dienyl]-1,3-oxathiolan-5-one?
The InChIKey is KALISRWOHUPOKZ-XBLVEGMJSA-N. The full InChI is InChI=1S/C13H20O2S/c1-3-4-5-6-7-8-9-10-12-15-13(14)11(2)16-12/h7-12H,3-6H2,1-2H3/b8-7+,10-9+.
What are the key properties of 4-methyl-2-[(1E,3E)-nona-1,3-dienyl]-1,3-oxathiolan-5-one?
4-methyl-2-[(1E,3E)-nona-1,3-dienyl]-1,3-oxathiolan-5-one has a molecular weight of 240.37 g/mol, XLogP of 3.68, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[(1E,3E)-nona-1,3-dienyl]-1,3-oxathiolan-5-one is sourced from PubChem (CID 139877750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).