methyl (2R,3S)-3-ethyl-2-[(1S)-1-hydroxyethyl]-2,3-dimethylpent-4-enoate

C12H22O3 — CID 177255964

IUPACmethyl (2R,3S)-3-ethyl-2-[(1S)-1-hydroxyethyl]-2,3-dimethylpent-4-enoate
SMILESC=C[C@](C)(CC)[C@@](C)(C(=O)OC)[C@H](C)O
InChIInChI=1S/C12H22O3/c1-7-11(4,8-2)12(5,9(3)13)10(14)15-6/h7,9,13H,1,8H2,2-6H3/t9-,11+,12+/m0/s1
InChIKeyKMPADBSINURDLO-MVWJERBFSA-N
MW214.30 g/mol
LogP2.15
Rot. Bonds5

About methyl (2R,3S)-3-ethyl-2-[(1S)-1-hydroxyethyl]-2,3-dimethylpent-4-enoate

methyl (2R,3S)-3-ethyl-2-[(1S)-1-hydroxyethyl]-2,3-dimethylpent-4-enoate (PubChem CID 177255964) has the molecular formula C12H22O3 and a molecular weight of 214.30 g/mol. Its IUPAC name is methyl (2R,3S)-3-ethyl-2-[(1S)-1-hydroxyethyl]-2,3-dimethylpent-4-enoate.

Molecular Properties

Compound Namemethyl (2R,3S)-3-ethyl-2-[(1S)-1-hydroxyethyl]-2,3-dimethylpent-4-enoate
PubChem CID177255964
Molecular FormulaC12H22O3
Molecular Weight214.30 g/mol
Exact Mass214.16
IUPAC Namemethyl (2R,3S)-3-ethyl-2-[(1S)-1-hydroxyethyl]-2,3-dimethylpent-4-enoate
SMILESC=C[C@](C)(CC)[C@@](C)(C(=O)OC)[C@H](C)O
InChIInChI=1S/C12H22O3/c1-7-11(4,8-2)12(5,9(3)13)10(14)15-6/h7,9,13H,1,8H2,2-6H3/t9-,11+,12+/m0/s1
InChIKeyKMPADBSINURDLO-MVWJERBFSA-N
XLogP2.15
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.30
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S)-3-ethyl-2-[(1S)-1-hydroxyethyl]-2,3-dimethylpent-4-enoate?
The IUPAC name of methyl (2R,3S)-3-ethyl-2-[(1S)-1-hydroxyethyl]-2,3-dimethylpent-4-enoate (CID 177255964) is methyl (2R,3S)-3-ethyl-2-[(1S)-1-hydroxyethyl]-2,3-dimethylpent-4-enoate.
What is the SMILES notation for methyl (2R,3S)-3-ethyl-2-[(1S)-1-hydroxyethyl]-2,3-dimethylpent-4-enoate?
The canonical SMILES for methyl (2R,3S)-3-ethyl-2-[(1S)-1-hydroxyethyl]-2,3-dimethylpent-4-enoate is C=C[C@](C)(CC)[C@@](C)(C(=O)OC)[C@H](C)O.
What is the InChIKey of methyl (2R,3S)-3-ethyl-2-[(1S)-1-hydroxyethyl]-2,3-dimethylpent-4-enoate?
The InChIKey is KMPADBSINURDLO-MVWJERBFSA-N. The full InChI is InChI=1S/C12H22O3/c1-7-11(4,8-2)12(5,9(3)13)10(14)15-6/h7,9,13H,1,8H2,2-6H3/t9-,11+,12+/m0/s1.
What are the key properties of methyl (2R,3S)-3-ethyl-2-[(1S)-1-hydroxyethyl]-2,3-dimethylpent-4-enoate?
methyl (2R,3S)-3-ethyl-2-[(1S)-1-hydroxyethyl]-2,3-dimethylpent-4-enoate has a molecular weight of 214.30 g/mol, XLogP of 2.15, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S)-3-ethyl-2-[(1S)-1-hydroxyethyl]-2,3-dimethylpent-4-enoate is sourced from PubChem (CID 177255964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).