methyl (2R,3S)-3-[(2S)-butan-2-yl]-3-hydroxy-2-methylhex-5-enoate

C12H22O3 — CID 121003627

IUPACmethyl (2R,3S)-3-[(2S)-butan-2-yl]-3-hydroxy-2-methylhex-5-enoate
SMILESC=CC[C@](O)([C@@H](C)CC)[C@@H](C)C(=O)OC
InChIInChI=1S/C12H22O3/c1-6-8-12(14,9(3)7-2)10(4)11(13)15-5/h6,9-10,14H,1,7-8H2,2-5H3/t9-,10-,12-/m0/s1
InChIKeyLORBIAIIHMYREU-NHCYSSNCSA-N
MW214.30 g/mol
LogP2.15
Rot. Bonds6

About methyl (2R,3S)-3-[(2S)-butan-2-yl]-3-hydroxy-2-methylhex-5-enoate

methyl (2R,3S)-3-[(2S)-butan-2-yl]-3-hydroxy-2-methylhex-5-enoate (PubChem CID 121003627) has the molecular formula C12H22O3 and a molecular weight of 214.30 g/mol. Its IUPAC name is methyl (2R,3S)-3-[(2S)-butan-2-yl]-3-hydroxy-2-methylhex-5-enoate.

Molecular Properties

Compound Namemethyl (2R,3S)-3-[(2S)-butan-2-yl]-3-hydroxy-2-methylhex-5-enoate
PubChem CID121003627
Molecular FormulaC12H22O3
Molecular Weight214.30 g/mol
Exact Mass214.16
IUPAC Namemethyl (2R,3S)-3-[(2S)-butan-2-yl]-3-hydroxy-2-methylhex-5-enoate
SMILESC=CC[C@](O)([C@@H](C)CC)[C@@H](C)C(=O)OC
InChIInChI=1S/C12H22O3/c1-6-8-12(14,9(3)7-2)10(4)11(13)15-5/h6,9-10,14H,1,7-8H2,2-5H3/t9-,10-,12-/m0/s1
InChIKeyLORBIAIIHMYREU-NHCYSSNCSA-N
XLogP2.15
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
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-[(2S)-butan-2-yl]-3-hydroxy-2-methylhex-5-enoate?
The IUPAC name of methyl (2R,3S)-3-[(2S)-butan-2-yl]-3-hydroxy-2-methylhex-5-enoate (CID 121003627) is methyl (2R,3S)-3-[(2S)-butan-2-yl]-3-hydroxy-2-methylhex-5-enoate.
What is the SMILES notation for methyl (2R,3S)-3-[(2S)-butan-2-yl]-3-hydroxy-2-methylhex-5-enoate?
The canonical SMILES for methyl (2R,3S)-3-[(2S)-butan-2-yl]-3-hydroxy-2-methylhex-5-enoate is C=CC[C@](O)([C@@H](C)CC)[C@@H](C)C(=O)OC.
What is the InChIKey of methyl (2R,3S)-3-[(2S)-butan-2-yl]-3-hydroxy-2-methylhex-5-enoate?
The InChIKey is LORBIAIIHMYREU-NHCYSSNCSA-N. The full InChI is InChI=1S/C12H22O3/c1-6-8-12(14,9(3)7-2)10(4)11(13)15-5/h6,9-10,14H,1,7-8H2,2-5H3/t9-,10-,12-/m0/s1.
What are the key properties of methyl (2R,3S)-3-[(2S)-butan-2-yl]-3-hydroxy-2-methylhex-5-enoate?
methyl (2R,3S)-3-[(2S)-butan-2-yl]-3-hydroxy-2-methylhex-5-enoate has a molecular weight of 214.30 g/mol, XLogP of 2.15, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S)-3-[(2S)-butan-2-yl]-3-hydroxy-2-methylhex-5-enoate is sourced from PubChem (CID 121003627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).