(1E)-1-[(5R)-5-(hydroxymethyl)oxolan-2-ylidene]-3,3-dimethylbutan-2-one

C11H18O3 — CID 101026478

IUPAC(1E)-1-[(5R)-5-(hydroxymethyl)oxolan-2-ylidene]-3,3-dimethylbutan-2-one
SMILESCC(C)(C)C(=O)/C=C1\CC[C@H](CO)O1
InChIInChI=1S/C11H18O3/c1-11(2,3)10(13)6-8-4-5-9(7-12)14-8/h6,9,12H,4-5,7H2,1-3H3/b8-6+/t9-/m1/s1
InChIKeyMZPHFUCNJFXCSN-BNICOGTQSA-N
MW198.26 g/mol
LogP1.66
Rot. Bonds2

About (1E)-1-[(5R)-5-(hydroxymethyl)oxolan-2-ylidene]-3,3-dimethylbutan-2-one

(1E)-1-[(5R)-5-(hydroxymethyl)oxolan-2-ylidene]-3,3-dimethylbutan-2-one (PubChem CID 101026478) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is (1E)-1-[(5R)-5-(hydroxymethyl)oxolan-2-ylidene]-3,3-dimethylbutan-2-one.

Molecular Properties

Compound Name(1E)-1-[(5R)-5-(hydroxymethyl)oxolan-2-ylidene]-3,3-dimethylbutan-2-one
PubChem CID101026478
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Name(1E)-1-[(5R)-5-(hydroxymethyl)oxolan-2-ylidene]-3,3-dimethylbutan-2-one
SMILESCC(C)(C)C(=O)/C=C1\CC[C@H](CO)O1
InChIInChI=1S/C11H18O3/c1-11(2,3)10(13)6-8-4-5-9(7-12)14-8/h6,9,12H,4-5,7H2,1-3H3/b8-6+/t9-/m1/s1
InChIKeyMZPHFUCNJFXCSN-BNICOGTQSA-N
XLogP1.66
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,2-dimethoxypropane;5-(hydroxymethyl)oxolan-2-one
CID 164881798
methyl (2E)-2-[5-(iodomethyl)oxolan-2-ylidene]acetate
CID 11161842
ethane;5-(hydroxymethyl)oxolan-2-one
CID 142985862
5-(hydroxymethyl)oxolan-2-one
CID 158931038
ethyl (2E)-2-[5-(iodomethyl)oxolan-2-ylidene]acetate
CID 11140993
3,3-dimethyl-1-(4-methylcyclohexylidene)butan-2-one
CID 139266403
1-(4-tert-butylcyclohexylidene)-3,3-dimethylbutan-2-one
CID 15644980
tert-butyl 2-[(2R)-2-(hydroxymethyl)-3,4-dihydro-2H-chromen-6-yl]acetate
CID 149039355
[(2R)-8-propan-2-yloxy-3,4-dihydro-2H-chromen-2-yl]methanol
CID 59922596
tert-butyl (2S)-2-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate
CID 172757467
(5-iminooxolan-2-yl)methanol
CID 67564795
1-[3-(3,3-dimethyl-2-oxobutylidene)piperazin-2-ylidene]-3,3-dimethylbutan-2-one
CID 4033699

Frequently Asked Questions

What is the IUPAC name of (1E)-1-[(5R)-5-(hydroxymethyl)oxolan-2-ylidene]-3,3-dimethylbutan-2-one?
The IUPAC name of (1E)-1-[(5R)-5-(hydroxymethyl)oxolan-2-ylidene]-3,3-dimethylbutan-2-one (CID 101026478) is (1E)-1-[(5R)-5-(hydroxymethyl)oxolan-2-ylidene]-3,3-dimethylbutan-2-one.
What is the SMILES notation for (1E)-1-[(5R)-5-(hydroxymethyl)oxolan-2-ylidene]-3,3-dimethylbutan-2-one?
The canonical SMILES for (1E)-1-[(5R)-5-(hydroxymethyl)oxolan-2-ylidene]-3,3-dimethylbutan-2-one is CC(C)(C)C(=O)/C=C1\CC[C@H](CO)O1.
What is the InChIKey of (1E)-1-[(5R)-5-(hydroxymethyl)oxolan-2-ylidene]-3,3-dimethylbutan-2-one?
The InChIKey is MZPHFUCNJFXCSN-BNICOGTQSA-N. The full InChI is InChI=1S/C11H18O3/c1-11(2,3)10(13)6-8-4-5-9(7-12)14-8/h6,9,12H,4-5,7H2,1-3H3/b8-6+/t9-/m1/s1.
What are the key properties of (1E)-1-[(5R)-5-(hydroxymethyl)oxolan-2-ylidene]-3,3-dimethylbutan-2-one?
(1E)-1-[(5R)-5-(hydroxymethyl)oxolan-2-ylidene]-3,3-dimethylbutan-2-one has a molecular weight of 198.26 g/mol, XLogP of 1.66, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-1-[(5R)-5-(hydroxymethyl)oxolan-2-ylidene]-3,3-dimethylbutan-2-one is sourced from PubChem (CID 101026478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).