methyl (E,2S,3R)-3-hydroxy-2-propan-2-ylhex-4-enoate

C10H18O3 — CID 135014430

IUPACmethyl (E,2S,3R)-3-hydroxy-2-propan-2-ylhex-4-enoate
SMILESC/C=C/[C@@H](O)[C@@H](C(=O)OC)C(C)C
InChIInChI=1S/C10H18O3/c1-5-6-8(11)9(7(2)3)10(12)13-4/h5-9,11H,1-4H3/b6-5+/t8-,9+/m1/s1
InChIKeyWCKIYBVCUXCJKG-RKWMXMRGSA-N
MW186.25 g/mol
LogP1.37
Rot. Bonds4

About methyl (E,2S,3R)-3-hydroxy-2-propan-2-ylhex-4-enoate

methyl (E,2S,3R)-3-hydroxy-2-propan-2-ylhex-4-enoate (PubChem CID 135014430) has the molecular formula C10H18O3 and a molecular weight of 186.25 g/mol. Its IUPAC name is methyl (E,2S,3R)-3-hydroxy-2-propan-2-ylhex-4-enoate.

Molecular Properties

Compound Namemethyl (E,2S,3R)-3-hydroxy-2-propan-2-ylhex-4-enoate
PubChem CID135014430
Molecular FormulaC10H18O3
Molecular Weight186.25 g/mol
Exact Mass186.13
IUPAC Namemethyl (E,2S,3R)-3-hydroxy-2-propan-2-ylhex-4-enoate
SMILESC/C=C/[C@@H](O)[C@@H](C(=O)OC)C(C)C
InChIInChI=1S/C10H18O3/c1-5-6-8(11)9(7(2)3)10(12)13-4/h5-9,11H,1-4H3/b6-5+/t8-,9+/m1/s1
InChIKeyWCKIYBVCUXCJKG-RKWMXMRGSA-N
XLogP1.37
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 51.37
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 (E,2S,3R)-3-hydroxy-2-propan-2-ylhex-4-enoate?
The IUPAC name of methyl (E,2S,3R)-3-hydroxy-2-propan-2-ylhex-4-enoate (CID 135014430) is methyl (E,2S,3R)-3-hydroxy-2-propan-2-ylhex-4-enoate.
What is the SMILES notation for methyl (E,2S,3R)-3-hydroxy-2-propan-2-ylhex-4-enoate?
The canonical SMILES for methyl (E,2S,3R)-3-hydroxy-2-propan-2-ylhex-4-enoate is C/C=C/[C@@H](O)[C@@H](C(=O)OC)C(C)C.
What is the InChIKey of methyl (E,2S,3R)-3-hydroxy-2-propan-2-ylhex-4-enoate?
The InChIKey is WCKIYBVCUXCJKG-RKWMXMRGSA-N. The full InChI is InChI=1S/C10H18O3/c1-5-6-8(11)9(7(2)3)10(12)13-4/h5-9,11H,1-4H3/b6-5+/t8-,9+/m1/s1.
What are the key properties of methyl (E,2S,3R)-3-hydroxy-2-propan-2-ylhex-4-enoate?
methyl (E,2S,3R)-3-hydroxy-2-propan-2-ylhex-4-enoate has a molecular weight of 186.25 g/mol, XLogP of 1.37, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,2S,3R)-3-hydroxy-2-propan-2-ylhex-4-enoate is sourced from PubChem (CID 135014430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).