butyl (2S)-2-hydroxy-2-[(2R,3R)-4-methylidene-2-octyl-5-oxooxolan-3-yl]acetate

C19H32O5 — CID 10871538

IUPACbutyl (2S)-2-hydroxy-2-[(2R,3R)-4-methylidene-2-octyl-5-oxooxolan-3-yl]acetate
SMILESC=C1C(=O)O[C@H](CCCCCCCC)[C@H]1[C@H](O)C(=O)OCCCC
InChIInChI=1S/C19H32O5/c1-4-6-8-9-10-11-12-15-16(14(3)18(21)24-15)17(20)19(22)23-13-7-5-2/h15-17,20H,3-13H2,1-2H3/t15-,16+,17+/m1/s1
InChIKeyULPYOAVIFGFDSV-IKGGRYGDSA-N
MW340.46 g/mol
LogP3.54
Rot. Bonds12

About butyl (2S)-2-hydroxy-2-[(2R,3R)-4-methylidene-2-octyl-5-oxooxolan-3-yl]acetate

butyl (2S)-2-hydroxy-2-[(2R,3R)-4-methylidene-2-octyl-5-oxooxolan-3-yl]acetate (PubChem CID 10871538) has the molecular formula C19H32O5 and a molecular weight of 340.46 g/mol. Its IUPAC name is butyl (2S)-2-hydroxy-2-[(2R,3R)-4-methylidene-2-octyl-5-oxooxolan-3-yl]acetate.

Molecular Properties

Compound Namebutyl (2S)-2-hydroxy-2-[(2R,3R)-4-methylidene-2-octyl-5-oxooxolan-3-yl]acetate
PubChem CID10871538
Molecular FormulaC19H32O5
Molecular Weight340.46 g/mol
Exact Mass340.22
IUPAC Namebutyl (2S)-2-hydroxy-2-[(2R,3R)-4-methylidene-2-octyl-5-oxooxolan-3-yl]acetate
SMILESC=C1C(=O)O[C@H](CCCCCCCC)[C@H]1[C@H](O)C(=O)OCCCC
InChIInChI=1S/C19H32O5/c1-4-6-8-9-10-11-12-15-16(14(3)18(21)24-15)17(20)19(22)23-13-7-5-2/h15-17,20H,3-13H2,1-2H3/t15-,16+,17+/m1/s1
InChIKeyULPYOAVIFGFDSV-IKGGRYGDSA-N
XLogP3.54
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.46
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze butyl (2S)-2-hydroxy-2-[(2R,3R)-4-methylidene-2-octyl-5-oxooxolan-3-yl]acetate with MolForge

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Related Compounds

4-methylidene-2-octyl-5-oxooxolane-3-carboxylic acid
CID 4248455
(2R,3S)-4-methylidene-5-oxo-2-pentyloxolane-3-carboxylic acid
CID 10954857
(4R,5R)-4-(hydroxymethyl)-3-methylidene-5-tridecyloxolan-2-one
CID 10781286
(2S,3R)-2-butyl-4-methylidene-5-oxooxolane-3-carboxylic acid
CID 11229378
(3aR,4R,6aR)-3,6-dimethylidene-4-octyl-4,6a-dihydro-3aH-furo[3,4-b]furan-2-one
CID 122606318
tetradecyl 2-[(2S,3R,4S)-3,4-dihydroxy-5-oxooxolan-2-yl]-2-hydroxyacetate
CID 146197114
(2R)-2-hexyl-4-methylidene-5-oxo-N-prop-2-enyloxolane-3-carboxamide
CID 89207420
butyl (2R)-2-cyclopentyl-2-hydroxyacetate
CID 177105637
octadecyl 2-hydroxydocosanoate
CID 22753830
octacosyl 2-hydroxyoctadecanoate
CID 152554946
octadecyl 3-hydroxydocosanoate
CID 139650749
dihexyl 2,3-dihydroxybutanedioate
CID 13021195

Frequently Asked Questions

What is the IUPAC name of butyl (2S)-2-hydroxy-2-[(2R,3R)-4-methylidene-2-octyl-5-oxooxolan-3-yl]acetate?
The IUPAC name of butyl (2S)-2-hydroxy-2-[(2R,3R)-4-methylidene-2-octyl-5-oxooxolan-3-yl]acetate (CID 10871538) is butyl (2S)-2-hydroxy-2-[(2R,3R)-4-methylidene-2-octyl-5-oxooxolan-3-yl]acetate.
What is the SMILES notation for butyl (2S)-2-hydroxy-2-[(2R,3R)-4-methylidene-2-octyl-5-oxooxolan-3-yl]acetate?
The canonical SMILES for butyl (2S)-2-hydroxy-2-[(2R,3R)-4-methylidene-2-octyl-5-oxooxolan-3-yl]acetate is C=C1C(=O)O[C@H](CCCCCCCC)[C@H]1[C@H](O)C(=O)OCCCC.
What is the InChIKey of butyl (2S)-2-hydroxy-2-[(2R,3R)-4-methylidene-2-octyl-5-oxooxolan-3-yl]acetate?
The InChIKey is ULPYOAVIFGFDSV-IKGGRYGDSA-N. The full InChI is InChI=1S/C19H32O5/c1-4-6-8-9-10-11-12-15-16(14(3)18(21)24-15)17(20)19(22)23-13-7-5-2/h15-17,20H,3-13H2,1-2H3/t15-,16+,17+/m1/s1.
What are the key properties of butyl (2S)-2-hydroxy-2-[(2R,3R)-4-methylidene-2-octyl-5-oxooxolan-3-yl]acetate?
butyl (2S)-2-hydroxy-2-[(2R,3R)-4-methylidene-2-octyl-5-oxooxolan-3-yl]acetate has a molecular weight of 340.46 g/mol, XLogP of 3.54, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (2S)-2-hydroxy-2-[(2R,3R)-4-methylidene-2-octyl-5-oxooxolan-3-yl]acetate is sourced from PubChem (CID 10871538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).