methyl (3S)-3-hydroxy-2-methylidenepentanoate

C7H12O3 — CID 11073542

IUPACmethyl (3S)-3-hydroxy-2-methylidenepentanoate
SMILESC=C(C(=O)OC)[C@@H](O)CC
InChIInChI=1S/C7H12O3/c1-4-6(8)5(2)7(9)10-3/h6,8H,2,4H2,1,3H3/t6-/m0/s1
InChIKeyWXZUVXFBEAOGOZ-LURJTMIESA-N
MW144.17 g/mol
LogP0.49
Rot. Bonds3

About methyl (3S)-3-hydroxy-2-methylidenepentanoate

methyl (3S)-3-hydroxy-2-methylidenepentanoate (PubChem CID 11073542) has the molecular formula C7H12O3 and a molecular weight of 144.17 g/mol. Its IUPAC name is methyl (3S)-3-hydroxy-2-methylidenepentanoate.

Molecular Properties

Compound Namemethyl (3S)-3-hydroxy-2-methylidenepentanoate
PubChem CID11073542
Molecular FormulaC7H12O3
Molecular Weight144.17 g/mol
Exact Mass144.08
IUPAC Namemethyl (3S)-3-hydroxy-2-methylidenepentanoate
SMILESC=C(C(=O)OC)[C@@H](O)CC
InChIInChI=1S/C7H12O3/c1-4-6(8)5(2)7(9)10-3/h6,8H,2,4H2,1,3H3/t6-/m0/s1
InChIKeyWXZUVXFBEAOGOZ-LURJTMIESA-N
XLogP0.49
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.17
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-hydroxy-2-methylidenepentanoate?
The IUPAC name of methyl (3S)-3-hydroxy-2-methylidenepentanoate (CID 11073542) is methyl (3S)-3-hydroxy-2-methylidenepentanoate.
What is the SMILES notation for methyl (3S)-3-hydroxy-2-methylidenepentanoate?
The canonical SMILES for methyl (3S)-3-hydroxy-2-methylidenepentanoate is C=C(C(=O)OC)[C@@H](O)CC.
What is the InChIKey of methyl (3S)-3-hydroxy-2-methylidenepentanoate?
The InChIKey is WXZUVXFBEAOGOZ-LURJTMIESA-N. The full InChI is InChI=1S/C7H12O3/c1-4-6(8)5(2)7(9)10-3/h6,8H,2,4H2,1,3H3/t6-/m0/s1.
What are the key properties of methyl (3S)-3-hydroxy-2-methylidenepentanoate?
methyl (3S)-3-hydroxy-2-methylidenepentanoate has a molecular weight of 144.17 g/mol, XLogP of 0.49, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-hydroxy-2-methylidenepentanoate is sourced from PubChem (CID 11073542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).