methyl (E)-3-[(2S,3S,5S)-3-hydroxy-5-(3-methylbutyl)-4-methylideneoxolan-2-yl]prop-2-enoate

C14H22O4 — CID 157080729

IUPACmethyl (E)-3-[(2S,3S,5S)-3-hydroxy-5-(3-methylbutyl)-4-methylideneoxolan-2-yl]prop-2-enoate
SMILESC=C1[C@H](CCC(C)C)O[C@@H](/C=C/C(=O)OC)[C@H]1O
InChIInChI=1S/C14H22O4/c1-9(2)5-6-11-10(3)14(16)12(18-11)7-8-13(15)17-4/h7-9,11-12,14,16H,3,5-6H2,1-2,4H3/b8-7+/t11-,12-,14-/m0/s1
InChIKeyXODNBZORMRHSFQ-UOCMLVICSA-N
MW254.33 g/mol
LogP1.84
Rot. Bonds5

About methyl (E)-3-[(2S,3S,5S)-3-hydroxy-5-(3-methylbutyl)-4-methylideneoxolan-2-yl]prop-2-enoate

methyl (E)-3-[(2S,3S,5S)-3-hydroxy-5-(3-methylbutyl)-4-methylideneoxolan-2-yl]prop-2-enoate (PubChem CID 157080729) has the molecular formula C14H22O4 and a molecular weight of 254.33 g/mol. Its IUPAC name is methyl (E)-3-[(2S,3S,5S)-3-hydroxy-5-(3-methylbutyl)-4-methylideneoxolan-2-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[(2S,3S,5S)-3-hydroxy-5-(3-methylbutyl)-4-methylideneoxolan-2-yl]prop-2-enoate
PubChem CID157080729
Molecular FormulaC14H22O4
Molecular Weight254.33 g/mol
Exact Mass254.15
IUPAC Namemethyl (E)-3-[(2S,3S,5S)-3-hydroxy-5-(3-methylbutyl)-4-methylideneoxolan-2-yl]prop-2-enoate
SMILESC=C1[C@H](CCC(C)C)O[C@@H](/C=C/C(=O)OC)[C@H]1O
InChIInChI=1S/C14H22O4/c1-9(2)5-6-11-10(3)14(16)12(18-11)7-8-13(15)17-4/h7-9,11-12,14,16H,3,5-6H2,1-2,4H3/b8-7+/t11-,12-,14-/m0/s1
InChIKeyXODNBZORMRHSFQ-UOCMLVICSA-N
XLogP1.84
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[(2S,3S,5S)-3-hydroxy-5-(3-methylbutyl)-4-methylideneoxolan-2-yl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[(2S,3S,5S)-3-hydroxy-5-(3-methylbutyl)-4-methylideneoxolan-2-yl]prop-2-enoate (CID 157080729) is methyl (E)-3-[(2S,3S,5S)-3-hydroxy-5-(3-methylbutyl)-4-methylideneoxolan-2-yl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[(2S,3S,5S)-3-hydroxy-5-(3-methylbutyl)-4-methylideneoxolan-2-yl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[(2S,3S,5S)-3-hydroxy-5-(3-methylbutyl)-4-methylideneoxolan-2-yl]prop-2-enoate is C=C1[C@H](CCC(C)C)O[C@@H](/C=C/C(=O)OC)[C@H]1O.
What is the InChIKey of methyl (E)-3-[(2S,3S,5S)-3-hydroxy-5-(3-methylbutyl)-4-methylideneoxolan-2-yl]prop-2-enoate?
The InChIKey is XODNBZORMRHSFQ-UOCMLVICSA-N. The full InChI is InChI=1S/C14H22O4/c1-9(2)5-6-11-10(3)14(16)12(18-11)7-8-13(15)17-4/h7-9,11-12,14,16H,3,5-6H2,1-2,4H3/b8-7+/t11-,12-,14-/m0/s1.
What are the key properties of methyl (E)-3-[(2S,3S,5S)-3-hydroxy-5-(3-methylbutyl)-4-methylideneoxolan-2-yl]prop-2-enoate?
methyl (E)-3-[(2S,3S,5S)-3-hydroxy-5-(3-methylbutyl)-4-methylideneoxolan-2-yl]prop-2-enoate has a molecular weight of 254.33 g/mol, XLogP of 1.84, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[(2S,3S,5S)-3-hydroxy-5-(3-methylbutyl)-4-methylideneoxolan-2-yl]prop-2-enoate is sourced from PubChem (CID 157080729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).