(5R,6S)-3,5-dimethyl-6-pent-3-en-2-yloxane-2,4-dione

C12H18O3 — CID 90685601

IUPAC(5R,6S)-3,5-dimethyl-6-pent-3-en-2-yloxane-2,4-dione
SMILESCC=CC(C)[C@@H]1OC(=O)C(C)C(=O)[C@@H]1C
InChIInChI=1S/C12H18O3/c1-5-6-7(2)11-8(3)10(13)9(4)12(14)15-11/h5-9,11H,1-4H3/t7?,8-,9?,11-/m0/s1
InChIKeyRUCPAMAXHLNMLS-IEZMZVKSSA-N
MW210.27 g/mol
LogP1.97
Rot. Bonds2

About (5R,6S)-3,5-dimethyl-6-pent-3-en-2-yloxane-2,4-dione

(5R,6S)-3,5-dimethyl-6-pent-3-en-2-yloxane-2,4-dione (PubChem CID 90685601) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is (5R,6S)-3,5-dimethyl-6-pent-3-en-2-yloxane-2,4-dione.

Molecular Properties

Compound Name(5R,6S)-3,5-dimethyl-6-pent-3-en-2-yloxane-2,4-dione
PubChem CID90685601
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name(5R,6S)-3,5-dimethyl-6-pent-3-en-2-yloxane-2,4-dione
SMILESCC=CC(C)[C@@H]1OC(=O)C(C)C(=O)[C@@H]1C
InChIInChI=1S/C12H18O3/c1-5-6-7(2)11-8(3)10(13)9(4)12(14)15-11/h5-9,11H,1-4H3/t7?,8-,9?,11-/m0/s1
InChIKeyRUCPAMAXHLNMLS-IEZMZVKSSA-N
XLogP1.97
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (5R,6S)-3,5-dimethyl-6-pent-3-en-2-yloxane-2,4-dione with MolForge

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Related Compounds

3-Dodec-10-enoyl-4,6-dimethyloxan-2-one
CID 73407842
(5S,6R)-6-but-2-en-2-yl-3,3,5-trimethyloxane-2,4-dione
CID 163005387
(3S,4S,6S)-3-[(E)-dodec-10-enoyl]-4,6-dimethyloxan-2-one
CID 17752138
Helicascolide C
CID 71467176
(5S,6S)-5-methyl-6-[(2E,4E,6E)-octa-2,4,6-trien-2-yl]oxane-2,4-dione
CID 146682554
4,4-dimethyl-3-[(1E)-prop-1-en-1-yl]-2-oxaspiro[5.5]undecane-1,5-dione
CID 5291396
Diethyl (cyclohex-2-en-1-yl)propanedioate
CID 237534
Ethyl alpha-acetyl-2-cyclohexene-1-acetate
CID 11009195
2-Ethoxycarbonyl-9-cycloheptadecenone
CID 22820554
Octyl linoleoyl stearate
CID 129643999
Ethyl 4-cyclopent-3-en-1-yl-3-oxobutanoate
CID 135037921
ethyl 1-[(E)-oct-1-enyl]-2-oxocyclohexane-1-carboxylate
CID 11196756

Frequently Asked Questions

What is the IUPAC name of (5R,6S)-3,5-dimethyl-6-pent-3-en-2-yloxane-2,4-dione?
The IUPAC name of (5R,6S)-3,5-dimethyl-6-pent-3-en-2-yloxane-2,4-dione (CID 90685601) is (5R,6S)-3,5-dimethyl-6-pent-3-en-2-yloxane-2,4-dione.
What is the SMILES notation for (5R,6S)-3,5-dimethyl-6-pent-3-en-2-yloxane-2,4-dione?
The canonical SMILES for (5R,6S)-3,5-dimethyl-6-pent-3-en-2-yloxane-2,4-dione is CC=CC(C)[C@@H]1OC(=O)C(C)C(=O)[C@@H]1C.
What is the InChIKey of (5R,6S)-3,5-dimethyl-6-pent-3-en-2-yloxane-2,4-dione?
The InChIKey is RUCPAMAXHLNMLS-IEZMZVKSSA-N. The full InChI is InChI=1S/C12H18O3/c1-5-6-7(2)11-8(3)10(13)9(4)12(14)15-11/h5-9,11H,1-4H3/t7?,8-,9?,11-/m0/s1.
What are the key properties of (5R,6S)-3,5-dimethyl-6-pent-3-en-2-yloxane-2,4-dione?
(5R,6S)-3,5-dimethyl-6-pent-3-en-2-yloxane-2,4-dione has a molecular weight of 210.27 g/mol, XLogP of 1.97, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S)-3,5-dimethyl-6-pent-3-en-2-yloxane-2,4-dione is sourced from PubChem (CID 90685601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).