dimethyl (2R,5S)-5-butyl-2-(2-methylpropyl)oxolane-3,3-dicarboxylate

C16H28O5 — CID 134834028

IUPACdimethyl (2R,5S)-5-butyl-2-(2-methylpropyl)oxolane-3,3-dicarboxylate
SMILESCCCC[C@H]1CC(C(=O)OC)(C(=O)OC)[C@@H](CC(C)C)O1
InChIInChI=1S/C16H28O5/c1-6-7-8-12-10-16(14(17)19-4,15(18)20-5)13(21-12)9-11(2)3/h11-13H,6-10H2,1-5H3/t12-,13+/m0/s1
InChIKeyDLVDVLCBRWGUJS-QWHCGFSZSA-N
MW300.39 g/mol
LogP2.71
Rot. Bonds7

About dimethyl (2R,5S)-5-butyl-2-(2-methylpropyl)oxolane-3,3-dicarboxylate

dimethyl (2R,5S)-5-butyl-2-(2-methylpropyl)oxolane-3,3-dicarboxylate (PubChem CID 134834028) has the molecular formula C16H28O5 and a molecular weight of 300.39 g/mol. Its IUPAC name is dimethyl (2R,5S)-5-butyl-2-(2-methylpropyl)oxolane-3,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl (2R,5S)-5-butyl-2-(2-methylpropyl)oxolane-3,3-dicarboxylate
PubChem CID134834028
Molecular FormulaC16H28O5
Molecular Weight300.39 g/mol
Exact Mass300.19
IUPAC Namedimethyl (2R,5S)-5-butyl-2-(2-methylpropyl)oxolane-3,3-dicarboxylate
SMILESCCCC[C@H]1CC(C(=O)OC)(C(=O)OC)[C@@H](CC(C)C)O1
InChIInChI=1S/C16H28O5/c1-6-7-8-12-10-16(14(17)19-4,15(18)20-5)13(21-12)9-11(2)3/h11-13H,6-10H2,1-5H3/t12-,13+/m0/s1
InChIKeyDLVDVLCBRWGUJS-QWHCGFSZSA-N
XLogP2.71
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.39
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2(3H)-Furanone, 3-acetyl-5-butyldihydro-
CID 3084764
2-Carboxy-4-dodecanolide
CID 85931447
virginiamycin butanolide A
CID 131003
5-Hexyltetrahydro-2-oxo-3-furancarboxylic acid
CID 10375946
5-Butyltetrahydro-2-oxo-3-furancarboxylic acid
CID 131751118
5-Nonyltetrahydro-2-oxo-3-furancarboxylic acid
CID 131751119
5-Heptyltetrahydro-2-oxo-3-furancarboxylic acid
CID 18371062
5-Pentyltetrahydro-2-oxo-3-furancarboxylic acid
CID 131751115
[(2S,3S,4S)-4-hexadecyl-2-methyl-5-oxooxolan-3-yl] acetate
CID 14188593
[(2S,3S,4S)-2-methyl-5-oxo-4-tetradecyloxolan-3-yl] acetate
CID 14188595
Diethyl tetrahydrofurfurylmalonate
CID 3015896
Virginiae butanolide A
CID 10036830

Frequently Asked Questions

What is the IUPAC name of dimethyl (2R,5S)-5-butyl-2-(2-methylpropyl)oxolane-3,3-dicarboxylate?
The IUPAC name of dimethyl (2R,5S)-5-butyl-2-(2-methylpropyl)oxolane-3,3-dicarboxylate (CID 134834028) is dimethyl (2R,5S)-5-butyl-2-(2-methylpropyl)oxolane-3,3-dicarboxylate.
What is the SMILES notation for dimethyl (2R,5S)-5-butyl-2-(2-methylpropyl)oxolane-3,3-dicarboxylate?
The canonical SMILES for dimethyl (2R,5S)-5-butyl-2-(2-methylpropyl)oxolane-3,3-dicarboxylate is CCCC[C@H]1CC(C(=O)OC)(C(=O)OC)[C@@H](CC(C)C)O1.
What is the InChIKey of dimethyl (2R,5S)-5-butyl-2-(2-methylpropyl)oxolane-3,3-dicarboxylate?
The InChIKey is DLVDVLCBRWGUJS-QWHCGFSZSA-N. The full InChI is InChI=1S/C16H28O5/c1-6-7-8-12-10-16(14(17)19-4,15(18)20-5)13(21-12)9-11(2)3/h11-13H,6-10H2,1-5H3/t12-,13+/m0/s1.
What are the key properties of dimethyl (2R,5S)-5-butyl-2-(2-methylpropyl)oxolane-3,3-dicarboxylate?
dimethyl (2R,5S)-5-butyl-2-(2-methylpropyl)oxolane-3,3-dicarboxylate has a molecular weight of 300.39 g/mol, XLogP of 2.71, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2R,5S)-5-butyl-2-(2-methylpropyl)oxolane-3,3-dicarboxylate is sourced from PubChem (CID 134834028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).