[(1S)-2-hydroxy-1-[(4E)-4-(3-methylbutylidene)-5-oxooxolan-2-yl]ethyl] 3-methylbutanoate

C16H26O5 — CID 71456167

IUPAC[(1S)-2-hydroxy-1-[(4E)-4-(3-methylbutylidene)-5-oxooxolan-2-yl]ethyl] 3-methylbutanoate
SMILESCC(C)C/C=C1\CC([C@H](CO)OC(=O)CC(C)C)OC1=O
InChIInChI=1S/C16H26O5/c1-10(2)5-6-12-8-13(21-16(12)19)14(9-17)20-15(18)7-11(3)4/h6,10-11,13-14,17H,5,7-9H2,1-4H3/b12-6+/t13?,14-/m0/s1
InChIKeyVFZQJDFQMKCYGG-FQTPZGMMSA-N
MW298.38 g/mol
LogP2.22
Rot. Bonds7

About [(1S)-2-hydroxy-1-[(4E)-4-(3-methylbutylidene)-5-oxooxolan-2-yl]ethyl] 3-methylbutanoate

[(1S)-2-hydroxy-1-[(4E)-4-(3-methylbutylidene)-5-oxooxolan-2-yl]ethyl] 3-methylbutanoate (PubChem CID 71456167) has the molecular formula C16H26O5 and a molecular weight of 298.38 g/mol. Its IUPAC name is [(1S)-2-hydroxy-1-[(4E)-4-(3-methylbutylidene)-5-oxooxolan-2-yl]ethyl] 3-methylbutanoate.

Molecular Properties

Compound Name[(1S)-2-hydroxy-1-[(4E)-4-(3-methylbutylidene)-5-oxooxolan-2-yl]ethyl] 3-methylbutanoate
PubChem CID71456167
Molecular FormulaC16H26O5
Molecular Weight298.38 g/mol
Exact Mass298.18
IUPAC Name[(1S)-2-hydroxy-1-[(4E)-4-(3-methylbutylidene)-5-oxooxolan-2-yl]ethyl] 3-methylbutanoate
SMILESCC(C)C/C=C1\CC([C@H](CO)OC(=O)CC(C)C)OC1=O
InChIInChI=1S/C16H26O5/c1-10(2)5-6-12-8-13(21-16(12)19)14(9-17)20-15(18)7-11(3)4/h6,10-11,13-14,17H,5,7-9H2,1-4H3/b12-6+/t13?,14-/m0/s1
InChIKeyVFZQJDFQMKCYGG-FQTPZGMMSA-N
XLogP2.22
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Acetogenins
CID 393472
2-Propenoic acid, 2-methyl-, (3aR,4S,6E,9Z,11S,11aS)-2,3,3a,4,5,8,11,11a-octahydro-11-hydroxy-6,10-dimethyl-3-methylene-2,8-dioxocyclodeca(b)furan-4-yl ester
CID 5281484
Plagionicin A
CID 44583892
Tonkinecin
CID 177289
(Z)-(2-(hydroxymethyl)-4-(3-isobutyl-5-methylhexylidene)-5-oxo-tetrahydrofuran-2-yl)methyl pivalate
CID 5471818
miller-9Z-enolide
CID 12015910
2-Butenoic acid, 2-methyl-, (3aR,4S,6E,9Z,11S,11aS)-2,3,3a,4,5,8,11,11a-octahydro-11-hydroxy-6,10-dimethyl-3-methylene-2,8-dioxocyclodeca(b)furan-4-yl ester, (2E)-
CID 5281485
miller-9E-enolide
CID 44398214
(E)-2-(2-(hydroxymethyl)-4-(3-isobutyl-5-methylhexylidene)-5-oxo-tetrahydrofuran-2-yl)ethyl pivalate
CID 6520576
[(4Z)-2-(hydroxymethyl)-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxooxolan-2-yl]methyl 3-methylbutanoate
CID 44425745
Plagionicin C
CID 44583894
2,2-Dimethyl-propionic acid 2-hydroxymethyl-4-(3-isopropyl-4-methyl-pentylidene)-5-oxo-tetrahydro-furan-2-ylmethyl ester
CID 5470634

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-hydroxy-1-[(4E)-4-(3-methylbutylidene)-5-oxooxolan-2-yl]ethyl] 3-methylbutanoate?
The IUPAC name of [(1S)-2-hydroxy-1-[(4E)-4-(3-methylbutylidene)-5-oxooxolan-2-yl]ethyl] 3-methylbutanoate (CID 71456167) is [(1S)-2-hydroxy-1-[(4E)-4-(3-methylbutylidene)-5-oxooxolan-2-yl]ethyl] 3-methylbutanoate.
What is the SMILES notation for [(1S)-2-hydroxy-1-[(4E)-4-(3-methylbutylidene)-5-oxooxolan-2-yl]ethyl] 3-methylbutanoate?
The canonical SMILES for [(1S)-2-hydroxy-1-[(4E)-4-(3-methylbutylidene)-5-oxooxolan-2-yl]ethyl] 3-methylbutanoate is CC(C)C/C=C1\CC([C@H](CO)OC(=O)CC(C)C)OC1=O.
What is the InChIKey of [(1S)-2-hydroxy-1-[(4E)-4-(3-methylbutylidene)-5-oxooxolan-2-yl]ethyl] 3-methylbutanoate?
The InChIKey is VFZQJDFQMKCYGG-FQTPZGMMSA-N. The full InChI is InChI=1S/C16H26O5/c1-10(2)5-6-12-8-13(21-16(12)19)14(9-17)20-15(18)7-11(3)4/h6,10-11,13-14,17H,5,7-9H2,1-4H3/b12-6+/t13?,14-/m0/s1.
What are the key properties of [(1S)-2-hydroxy-1-[(4E)-4-(3-methylbutylidene)-5-oxooxolan-2-yl]ethyl] 3-methylbutanoate?
[(1S)-2-hydroxy-1-[(4E)-4-(3-methylbutylidene)-5-oxooxolan-2-yl]ethyl] 3-methylbutanoate has a molecular weight of 298.38 g/mol, XLogP of 2.22, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-hydroxy-1-[(4E)-4-(3-methylbutylidene)-5-oxooxolan-2-yl]ethyl] 3-methylbutanoate is sourced from PubChem (CID 71456167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).