3,5-dimethyl-6-[(2S)-pent-4-en-2-yl]oxan-2-one

C12H20O2 — CID 142114789

IUPAC3,5-dimethyl-6-[(2S)-pent-4-en-2-yl]oxan-2-one
SMILESC=CC[C@H](C)C1OC(=O)C(C)CC1C
InChIInChI=1S/C12H20O2/c1-5-6-8(2)11-9(3)7-10(4)12(13)14-11/h5,8-11H,1,6-7H2,2-4H3/t8-,9?,10?,11?/m0/s1
InChIKeyIRFVHEBVHOCIBR-FBAUCUACSA-N
MW196.29 g/mol
LogP2.79
Rot. Bonds3

About 3,5-dimethyl-6-[(2S)-pent-4-en-2-yl]oxan-2-one

3,5-dimethyl-6-[(2S)-pent-4-en-2-yl]oxan-2-one (PubChem CID 142114789) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is 3,5-dimethyl-6-[(2S)-pent-4-en-2-yl]oxan-2-one.

Molecular Properties

Compound Name3,5-dimethyl-6-[(2S)-pent-4-en-2-yl]oxan-2-one
PubChem CID142114789
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name3,5-dimethyl-6-[(2S)-pent-4-en-2-yl]oxan-2-one
SMILESC=CC[C@H](C)C1OC(=O)C(C)CC1C
InChIInChI=1S/C12H20O2/c1-5-6-8(2)11-9(3)7-10(4)12(13)14-11/h5,8-11H,1,6-7H2,2-4H3/t8-,9?,10?,11?/m0/s1
InChIKeyIRFVHEBVHOCIBR-FBAUCUACSA-N
XLogP2.79
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-Hydroxy-8-undecenoic acid delta-lactone, (8Z)-
CID 20846226
8-Decen-5-olide
CID 6438319
9-Decen-5-olide
CID 21885377
6-(4-Hepten-1-yl)tetrahydro-2H-pyran-2-one
CID 78122470
9-Tetradecen-5-olide
CID 121237820
Tetrahydro-6-(3-penten-1-yl)-2H-pyran-2-one
CID 122954
3-Dodec-10-enoyl-4,6-dimethyloxan-2-one
CID 73407842
8-Decen-5-olide, (Z)-
CID 59314058
(4R,5R)-4-ethenyl-5-nonyloxolan-2-one
CID 102462794
(3S,4S,6S)-3-[(E)-dodec-10-enoyl]-4,6-dimethyloxan-2-one
CID 17752138
5-(but-3-en-1-yl)-3-propyldihydrofuran-2(3H)-one
CID 139586521
6-[(E)-hex-3-enyl]oxan-2-one
CID 11969488

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-6-[(2S)-pent-4-en-2-yl]oxan-2-one?
The IUPAC name of 3,5-dimethyl-6-[(2S)-pent-4-en-2-yl]oxan-2-one (CID 142114789) is 3,5-dimethyl-6-[(2S)-pent-4-en-2-yl]oxan-2-one.
What is the SMILES notation for 3,5-dimethyl-6-[(2S)-pent-4-en-2-yl]oxan-2-one?
The canonical SMILES for 3,5-dimethyl-6-[(2S)-pent-4-en-2-yl]oxan-2-one is C=CC[C@H](C)C1OC(=O)C(C)CC1C.
What is the InChIKey of 3,5-dimethyl-6-[(2S)-pent-4-en-2-yl]oxan-2-one?
The InChIKey is IRFVHEBVHOCIBR-FBAUCUACSA-N. The full InChI is InChI=1S/C12H20O2/c1-5-6-8(2)11-9(3)7-10(4)12(13)14-11/h5,8-11H,1,6-7H2,2-4H3/t8-,9?,10?,11?/m0/s1.
What are the key properties of 3,5-dimethyl-6-[(2S)-pent-4-en-2-yl]oxan-2-one?
3,5-dimethyl-6-[(2S)-pent-4-en-2-yl]oxan-2-one has a molecular weight of 196.29 g/mol, XLogP of 2.79, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-6-[(2S)-pent-4-en-2-yl]oxan-2-one is sourced from PubChem (CID 142114789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).