methyl (2S)-6-[(2S,5R)-5-(hydroxymethyl)-3-methylideneoxolan-2-yl]-2-methylhexanoate

C14H24O4 — CID 138976280

IUPACmethyl (2S)-6-[(2S,5R)-5-(hydroxymethyl)-3-methylideneoxolan-2-yl]-2-methylhexanoate
SMILESC=C1C[C@H](CO)O[C@H]1CCCC[C@H](C)C(=O)OC
InChIInChI=1S/C14H24O4/c1-10(14(16)17-3)6-4-5-7-13-11(2)8-12(9-15)18-13/h10,12-13,15H,2,4-9H2,1,3H3/t10-,12+,13-/m0/s1
InChIKeyWCPQRQNKFJWGMP-UHTWSYAYSA-N
MW256.34 g/mol
LogP2.06
Rot. Bonds7

About methyl (2S)-6-[(2S,5R)-5-(hydroxymethyl)-3-methylideneoxolan-2-yl]-2-methylhexanoate

methyl (2S)-6-[(2S,5R)-5-(hydroxymethyl)-3-methylideneoxolan-2-yl]-2-methylhexanoate (PubChem CID 138976280) has the molecular formula C14H24O4 and a molecular weight of 256.34 g/mol. Its IUPAC name is methyl (2S)-6-[(2S,5R)-5-(hydroxymethyl)-3-methylideneoxolan-2-yl]-2-methylhexanoate.

Molecular Properties

Compound Namemethyl (2S)-6-[(2S,5R)-5-(hydroxymethyl)-3-methylideneoxolan-2-yl]-2-methylhexanoate
PubChem CID138976280
Molecular FormulaC14H24O4
Molecular Weight256.34 g/mol
Exact Mass256.17
IUPAC Namemethyl (2S)-6-[(2S,5R)-5-(hydroxymethyl)-3-methylideneoxolan-2-yl]-2-methylhexanoate
SMILESC=C1C[C@H](CO)O[C@H]1CCCC[C@H](C)C(=O)OC
InChIInChI=1S/C14H24O4/c1-10(14(16)17-3)6-4-5-7-13-11(2)8-12(9-15)18-13/h10,12-13,15H,2,4-9H2,1,3H3/t10-,12+,13-/m0/s1
InChIKeyWCPQRQNKFJWGMP-UHTWSYAYSA-N
XLogP2.06
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-6-[(2S,5R)-5-(hydroxymethyl)-3-methylideneoxolan-2-yl]-2-methylhexanoate?
The IUPAC name of methyl (2S)-6-[(2S,5R)-5-(hydroxymethyl)-3-methylideneoxolan-2-yl]-2-methylhexanoate (CID 138976280) is methyl (2S)-6-[(2S,5R)-5-(hydroxymethyl)-3-methylideneoxolan-2-yl]-2-methylhexanoate.
What is the SMILES notation for methyl (2S)-6-[(2S,5R)-5-(hydroxymethyl)-3-methylideneoxolan-2-yl]-2-methylhexanoate?
The canonical SMILES for methyl (2S)-6-[(2S,5R)-5-(hydroxymethyl)-3-methylideneoxolan-2-yl]-2-methylhexanoate is C=C1C[C@H](CO)O[C@H]1CCCC[C@H](C)C(=O)OC.
What is the InChIKey of methyl (2S)-6-[(2S,5R)-5-(hydroxymethyl)-3-methylideneoxolan-2-yl]-2-methylhexanoate?
The InChIKey is WCPQRQNKFJWGMP-UHTWSYAYSA-N. The full InChI is InChI=1S/C14H24O4/c1-10(14(16)17-3)6-4-5-7-13-11(2)8-12(9-15)18-13/h10,12-13,15H,2,4-9H2,1,3H3/t10-,12+,13-/m0/s1.
What are the key properties of methyl (2S)-6-[(2S,5R)-5-(hydroxymethyl)-3-methylideneoxolan-2-yl]-2-methylhexanoate?
methyl (2S)-6-[(2S,5R)-5-(hydroxymethyl)-3-methylideneoxolan-2-yl]-2-methylhexanoate has a molecular weight of 256.34 g/mol, XLogP of 2.06, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-6-[(2S,5R)-5-(hydroxymethyl)-3-methylideneoxolan-2-yl]-2-methylhexanoate is sourced from PubChem (CID 138976280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).