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

C14H26O2 — CID 142114771

IUPAC(3R,5S,6S)-3,5-dimethyl-6-[(2S)-pent-4-en-2-yl]oxan-2-one;ethane
SMILESC=CC[C@H](C)[C@@H]1OC(=O)[C@H](C)C[C@@H]1C.CC
InChIInChI=1S/C12H20O2.C2H6/c1-5-6-8(2)11-9(3)7-10(4)12(13)14-11;1-2/h5,8-11H,1,6-7H2,2-4H3;1-2H3/t8-,9-,10+,11-;/m0./s1
InChIKeyNKNBSOJGSABXPL-CWXCEVAHSA-N
MW226.36 g/mol
LogP3.81
Rot. Bonds3

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

(3R,5S,6S)-3,5-dimethyl-6-[(2S)-pent-4-en-2-yl]oxan-2-one;ethane (PubChem CID 142114771) has the molecular formula C14H26O2 and a molecular weight of 226.36 g/mol. Its IUPAC name is (3R,5S,6S)-3,5-dimethyl-6-[(2S)-pent-4-en-2-yl]oxan-2-one;ethane.

Molecular Properties

Compound Name(3R,5S,6S)-3,5-dimethyl-6-[(2S)-pent-4-en-2-yl]oxan-2-one;ethane
PubChem CID142114771
Molecular FormulaC14H26O2
Molecular Weight226.36 g/mol
Exact Mass226.19
IUPAC Name(3R,5S,6S)-3,5-dimethyl-6-[(2S)-pent-4-en-2-yl]oxan-2-one;ethane
SMILESC=CC[C@H](C)[C@@H]1OC(=O)[C@H](C)C[C@@H]1C.CC
InChIInChI=1S/C12H20O2.C2H6/c1-5-6-8(2)11-9(3)7-10(4)12(13)14-11;1-2/h5,8-11H,1,6-7H2,2-4H3;1-2H3/t8-,9-,10+,11-;/m0./s1
InChIKeyNKNBSOJGSABXPL-CWXCEVAHSA-N
XLogP3.81
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.36
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3R,5S,6S)-3,5-dimethyl-6-[(2S)-pent-4-en-2-yl]oxan-2-one;ethane with MolForge

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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 (3R,5S,6S)-3,5-dimethyl-6-[(2S)-pent-4-en-2-yl]oxan-2-one;ethane?
The IUPAC name of (3R,5S,6S)-3,5-dimethyl-6-[(2S)-pent-4-en-2-yl]oxan-2-one;ethane (CID 142114771) is (3R,5S,6S)-3,5-dimethyl-6-[(2S)-pent-4-en-2-yl]oxan-2-one;ethane.
What is the SMILES notation for (3R,5S,6S)-3,5-dimethyl-6-[(2S)-pent-4-en-2-yl]oxan-2-one;ethane?
The canonical SMILES for (3R,5S,6S)-3,5-dimethyl-6-[(2S)-pent-4-en-2-yl]oxan-2-one;ethane is C=CC[C@H](C)[C@@H]1OC(=O)[C@H](C)C[C@@H]1C.CC.
What is the InChIKey of (3R,5S,6S)-3,5-dimethyl-6-[(2S)-pent-4-en-2-yl]oxan-2-one;ethane?
The InChIKey is NKNBSOJGSABXPL-CWXCEVAHSA-N. The full InChI is InChI=1S/C12H20O2.C2H6/c1-5-6-8(2)11-9(3)7-10(4)12(13)14-11;1-2/h5,8-11H,1,6-7H2,2-4H3;1-2H3/t8-,9-,10+,11-;/m0./s1.
What are the key properties of (3R,5S,6S)-3,5-dimethyl-6-[(2S)-pent-4-en-2-yl]oxan-2-one;ethane?
(3R,5S,6S)-3,5-dimethyl-6-[(2S)-pent-4-en-2-yl]oxan-2-one;ethane has a molecular weight of 226.36 g/mol, XLogP of 3.81, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S,6S)-3,5-dimethyl-6-[(2S)-pent-4-en-2-yl]oxan-2-one;ethane is sourced from PubChem (CID 142114771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).