methyl 2-[(2S,5R)-5-[(2S)-2-hydroxy-3,3-dimethylbutyl]oxolan-2-yl]prop-2-enoate

C14H24O4 — CID 134981523

IUPACmethyl 2-[(2S,5R)-5-[(2S)-2-hydroxy-3,3-dimethylbutyl]oxolan-2-yl]prop-2-enoate
SMILESC=C(C(=O)OC)[C@@H]1CC[C@H](C[C@H](O)C(C)(C)C)O1
InChIInChI=1S/C14H24O4/c1-9(13(16)17-5)11-7-6-10(18-11)8-12(15)14(2,3)4/h10-12,15H,1,6-8H2,2-5H3/t10-,11+,12+/m1/s1
InChIKeyDSSOSUUZPIYJTD-WOPDTQHZSA-N
MW256.34 g/mol
LogP2.06
Rot. Bonds4

About methyl 2-[(2S,5R)-5-[(2S)-2-hydroxy-3,3-dimethylbutyl]oxolan-2-yl]prop-2-enoate

methyl 2-[(2S,5R)-5-[(2S)-2-hydroxy-3,3-dimethylbutyl]oxolan-2-yl]prop-2-enoate (PubChem CID 134981523) has the molecular formula C14H24O4 and a molecular weight of 256.34 g/mol. Its IUPAC name is methyl 2-[(2S,5R)-5-[(2S)-2-hydroxy-3,3-dimethylbutyl]oxolan-2-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-[(2S,5R)-5-[(2S)-2-hydroxy-3,3-dimethylbutyl]oxolan-2-yl]prop-2-enoate
PubChem CID134981523
Molecular FormulaC14H24O4
Molecular Weight256.34 g/mol
Exact Mass256.17
IUPAC Namemethyl 2-[(2S,5R)-5-[(2S)-2-hydroxy-3,3-dimethylbutyl]oxolan-2-yl]prop-2-enoate
SMILESC=C(C(=O)OC)[C@@H]1CC[C@H](C[C@H](O)C(C)(C)C)O1
InChIInChI=1S/C14H24O4/c1-9(13(16)17-5)11-7-6-10(18-11)8-12(15)14(2,3)4/h10-12,15H,1,6-8H2,2-5H3/t10-,11+,12+/m1/s1
InChIKeyDSSOSUUZPIYJTD-WOPDTQHZSA-N
XLogP2.06
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.34
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 2-[(2S,5R)-5-[(2S)-2-hydroxy-3,3-dimethylbutyl]oxolan-2-yl]prop-2-enoate with MolForge

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Related Compounds

Tetrahydro-4-methylene-2-octyl-5-oxo-3-furancarboxylic acid
CID 4248455
(2R,3S)-C75
CID 9881506
Protolichesterinic Acid
CID 468953
4-Methylidene-5-oxo-2-tridecyloxolane-3-carboxylic acid
CID 221373
4-Methylene-5-oxo-2-pentyltetrahydrofuran-3-carboxylic acid
CID 363541
(2S,3R)-4-methylidene-2-octyl-5-oxooxolane-3-carboxylic acid
CID 6482234
(4S,5S)-4-(hydroxymethyl)-3-methylidene-5-octyloxolan-2-one
CID 137635038
(+)-Protolichesteric Acid
CID 65078
Methylenolactocin
CID 133968
(4R,5R)-4-(hydroxymethyl)-3-methylidene-5-octyloxolan-2-one
CID 137647265
4-(Hydroxymethyl)-3-methylidene-5-octyloxolan-2-one
CID 137652720
(2S,3S)-4-methylidene-5-oxo-2-tridecyloxolane-3-carboxylic acid
CID 71443326

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2S,5R)-5-[(2S)-2-hydroxy-3,3-dimethylbutyl]oxolan-2-yl]prop-2-enoate?
The IUPAC name of methyl 2-[(2S,5R)-5-[(2S)-2-hydroxy-3,3-dimethylbutyl]oxolan-2-yl]prop-2-enoate (CID 134981523) is methyl 2-[(2S,5R)-5-[(2S)-2-hydroxy-3,3-dimethylbutyl]oxolan-2-yl]prop-2-enoate.
What is the SMILES notation for methyl 2-[(2S,5R)-5-[(2S)-2-hydroxy-3,3-dimethylbutyl]oxolan-2-yl]prop-2-enoate?
The canonical SMILES for methyl 2-[(2S,5R)-5-[(2S)-2-hydroxy-3,3-dimethylbutyl]oxolan-2-yl]prop-2-enoate is C=C(C(=O)OC)[C@@H]1CC[C@H](C[C@H](O)C(C)(C)C)O1.
What is the InChIKey of methyl 2-[(2S,5R)-5-[(2S)-2-hydroxy-3,3-dimethylbutyl]oxolan-2-yl]prop-2-enoate?
The InChIKey is DSSOSUUZPIYJTD-WOPDTQHZSA-N. The full InChI is InChI=1S/C14H24O4/c1-9(13(16)17-5)11-7-6-10(18-11)8-12(15)14(2,3)4/h10-12,15H,1,6-8H2,2-5H3/t10-,11+,12+/m1/s1.
What are the key properties of methyl 2-[(2S,5R)-5-[(2S)-2-hydroxy-3,3-dimethylbutyl]oxolan-2-yl]prop-2-enoate?
methyl 2-[(2S,5R)-5-[(2S)-2-hydroxy-3,3-dimethylbutyl]oxolan-2-yl]prop-2-enoate has a molecular weight of 256.34 g/mol, XLogP of 2.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2S,5R)-5-[(2S)-2-hydroxy-3,3-dimethylbutyl]oxolan-2-yl]prop-2-enoate is sourced from PubChem (CID 134981523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).