[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (2E)-4-methylhexa-2,5-dienoate

C13H18O4 — CID 11736555

IUPAC[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (2E)-4-methylhexa-2,5-dienoate
SMILESC=CC(C)/C=C/C(=O)O[C@H]1C(=O)OCC1(C)C
InChIInChI=1S/C13H18O4/c1-5-9(2)6-7-10(14)17-11-12(15)16-8-13(11,3)4/h5-7,9,11H,1,8H2,2-4H3/b7-6+/t9?,11-/m0/s1
InChIKeyYUJLSQZCBXBFDN-KYUKNKHNSA-N
MW238.28 g/mol
LogP1.86
Rot. Bonds4

About [(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (2E)-4-methylhexa-2,5-dienoate

[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (2E)-4-methylhexa-2,5-dienoate (PubChem CID 11736555) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is [(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (2E)-4-methylhexa-2,5-dienoate.

Molecular Properties

Compound Name[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (2E)-4-methylhexa-2,5-dienoate
PubChem CID11736555
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Name[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (2E)-4-methylhexa-2,5-dienoate
SMILESC=CC(C)/C=C/C(=O)O[C@H]1C(=O)OCC1(C)C
InChIInChI=1S/C13H18O4/c1-5-9(2)6-7-10(14)17-11-12(15)16-8-13(11,3)4/h5-7,9,11H,1,8H2,2-4H3/b7-6+/t9?,11-/m0/s1
InChIKeyYUJLSQZCBXBFDN-KYUKNKHNSA-N
XLogP1.86
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(3S)-4,4-dimethyl-2-oxooxolan-3-yl] (E)-4-ethyl-2-fluorohex-2-enoate
CID 101176682
(4-acetyloxy-5-oxooxolan-3-yl)methyl (2E,6E)-4,5-diacetyloxyocta-2,6-dienoate
CID 10621604
[3-acetyloxy-2-(acetyloxymethyl)-4-methoxy-4-oxobutyl] (2E,6E)-4,5-diacetyloxyocta-2,6-dienoate
CID 10696286
[(3R)-4-methyl-2-oxooxolan-3-yl] but-2-enoate
CID 57306161
[(3S,3aS,6aR)-2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-3-yl] 2,2-dimethylbutanoate
CID 57977244
[(3S,3aS)-2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-3-yl] 2,2-dimethylbutanoate
CID 58241607
[(3aS,6aR)-2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-3-yl] 2,2-dimethylbutanoate
CID 58855544
(2-Oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-3-yl) 2,2-dimethylbutanoate
CID 59711467
(4,4-Dimethyl-2-oxooxolan-3-yl) 4-prop-2-enoyloxypent-4-enoate
CID 68296787
[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (E)-but-2-enoate
CID 101438683
(4-Methyl-2-oxooxolan-3-yl) 6-methoxy-4-methylidenehexa-2,5-dienoate
CID 123219782
(4-Methyl-2-oxooxolan-3-yl) 4-methylidenehexa-2,5-dienoate
CID 123354191

Frequently Asked Questions

What is the IUPAC name of [(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (2E)-4-methylhexa-2,5-dienoate?
The IUPAC name of [(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (2E)-4-methylhexa-2,5-dienoate (CID 11736555) is [(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (2E)-4-methylhexa-2,5-dienoate.
What is the SMILES notation for [(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (2E)-4-methylhexa-2,5-dienoate?
The canonical SMILES for [(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (2E)-4-methylhexa-2,5-dienoate is C=CC(C)/C=C/C(=O)O[C@H]1C(=O)OCC1(C)C.
What is the InChIKey of [(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (2E)-4-methylhexa-2,5-dienoate?
The InChIKey is YUJLSQZCBXBFDN-KYUKNKHNSA-N. The full InChI is InChI=1S/C13H18O4/c1-5-9(2)6-7-10(14)17-11-12(15)16-8-13(11,3)4/h5-7,9,11H,1,8H2,2-4H3/b7-6+/t9?,11-/m0/s1.
What are the key properties of [(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (2E)-4-methylhexa-2,5-dienoate?
[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (2E)-4-methylhexa-2,5-dienoate has a molecular weight of 238.28 g/mol, XLogP of 1.86, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (2E)-4-methylhexa-2,5-dienoate is sourced from PubChem (CID 11736555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).