methyl (3R,4S)-3-hydroxy-4-methylhex-5-enoate

C8H14O3 — CID 11586337

IUPACmethyl (3R,4S)-3-hydroxy-4-methylhex-5-enoate
SMILESC=C[C@H](C)[C@H](O)CC(=O)OC
InChIInChI=1S/C8H14O3/c1-4-6(2)7(9)5-8(10)11-3/h4,6-7,9H,1,5H2,2-3H3/t6-,7+/m0/s1
InChIKeyRQOWBYPIEMIPOI-NKWVEPMBSA-N
MW158.20 g/mol
LogP0.73
Rot. Bonds4

About methyl (3R,4S)-3-hydroxy-4-methylhex-5-enoate

methyl (3R,4S)-3-hydroxy-4-methylhex-5-enoate (PubChem CID 11586337) has the molecular formula C8H14O3 and a molecular weight of 158.20 g/mol. Its IUPAC name is methyl (3R,4S)-3-hydroxy-4-methylhex-5-enoate.

Molecular Properties

Compound Namemethyl (3R,4S)-3-hydroxy-4-methylhex-5-enoate
PubChem CID11586337
Molecular FormulaC8H14O3
Molecular Weight158.20 g/mol
Exact Mass158.09
IUPAC Namemethyl (3R,4S)-3-hydroxy-4-methylhex-5-enoate
SMILESC=C[C@H](C)[C@H](O)CC(=O)OC
InChIInChI=1S/C8H14O3/c1-4-6(2)7(9)5-8(10)11-3/h4,6-7,9H,1,5H2,2-3H3/t6-,7+/m0/s1
InChIKeyRQOWBYPIEMIPOI-NKWVEPMBSA-N
XLogP0.73
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.20
LogP ≤ 50.73
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 (3R,4S)-3-hydroxy-4-methylhex-5-enoate?
The IUPAC name of methyl (3R,4S)-3-hydroxy-4-methylhex-5-enoate (CID 11586337) is methyl (3R,4S)-3-hydroxy-4-methylhex-5-enoate.
What is the SMILES notation for methyl (3R,4S)-3-hydroxy-4-methylhex-5-enoate?
The canonical SMILES for methyl (3R,4S)-3-hydroxy-4-methylhex-5-enoate is C=C[C@H](C)[C@H](O)CC(=O)OC.
What is the InChIKey of methyl (3R,4S)-3-hydroxy-4-methylhex-5-enoate?
The InChIKey is RQOWBYPIEMIPOI-NKWVEPMBSA-N. The full InChI is InChI=1S/C8H14O3/c1-4-6(2)7(9)5-8(10)11-3/h4,6-7,9H,1,5H2,2-3H3/t6-,7+/m0/s1.
What are the key properties of methyl (3R,4S)-3-hydroxy-4-methylhex-5-enoate?
methyl (3R,4S)-3-hydroxy-4-methylhex-5-enoate has a molecular weight of 158.20 g/mol, XLogP of 0.73, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,4S)-3-hydroxy-4-methylhex-5-enoate is sourced from PubChem (CID 11586337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).