ethyl (3S)-3-hydroxy-2-methylidenebutanoate

C7H12O3 — CID 11094746

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

About ethyl (3S)-3-hydroxy-2-methylidenebutanoate

ethyl (3S)-3-hydroxy-2-methylidenebutanoate (PubChem CID 11094746) has the molecular formula C7H12O3 and a molecular weight of 144.17 g/mol. Its IUPAC name is ethyl (3S)-3-hydroxy-2-methylidenebutanoate.

Molecular Properties

Compound Nameethyl (3S)-3-hydroxy-2-methylidenebutanoate
PubChem CID11094746
Molecular FormulaC7H12O3
Molecular Weight144.17 g/mol
Exact Mass144.08
IUPAC Nameethyl (3S)-3-hydroxy-2-methylidenebutanoate
SMILESC=C(C(=O)OCC)[C@H](C)O
InChIInChI=1S/C7H12O3/c1-4-10-7(9)5(2)6(3)8/h6,8H,2,4H2,1,3H3/t6-/m0/s1
InChIKeyJWKATEVIPLVOBB-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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Related Compounds

[(2S)-2-methylbutyl] (3S)-3-hydroxy-2-methylidenebutanoate
CID 163002337
3-methylbutyl (3S)-3-hydroxy-2-methylidenebutanoate
CID 163031140
butan-2-ol;ethyl 2-methylprop-2-enoate
CID 91162607
ethyl 3-[4-(3-ethoxycarbonylbut-3-en-2-yloxy)butoxy]-2-methylidenebutanoate
CID 22894432
ethyl 3-ethenoxy-2-methylidenebutanoate
CID 139891834
ethyl 3-[3-(3-ethoxycarbonylbut-3-en-2-yloxy)propoxy]-2-methylidenebutanoate
CID 23524670
ethyl (E,5S)-5-hydroxy-2-methyl-4-methylidenehex-2-enoate
CID 124705619
3-O-[3-(2-ethoxycarbonylprop-2-enoyloxy)-2-methylpropyl] 1-O-ethyl 2-methylidenepropanedioate
CID 155375651
diethyl 2-hydrazinyl-3-methylidenebutanedioate
CID 88639814
ethyl 2-hydroxypropanoate;sulfane
CID 162209332
diethyl 2-methylidenepropanedioate;mercury
CID 174815236
ethyl 2-methylprop-2-enoate
CID 130475774

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-hydroxy-2-methylidenebutanoate?
The IUPAC name of ethyl (3S)-3-hydroxy-2-methylidenebutanoate (CID 11094746) is ethyl (3S)-3-hydroxy-2-methylidenebutanoate.
What is the SMILES notation for ethyl (3S)-3-hydroxy-2-methylidenebutanoate?
The canonical SMILES for ethyl (3S)-3-hydroxy-2-methylidenebutanoate is C=C(C(=O)OCC)[C@H](C)O.
What is the InChIKey of ethyl (3S)-3-hydroxy-2-methylidenebutanoate?
The InChIKey is JWKATEVIPLVOBB-LURJTMIESA-N. The full InChI is InChI=1S/C7H12O3/c1-4-10-7(9)5(2)6(3)8/h6,8H,2,4H2,1,3H3/t6-/m0/s1.
What are the key properties of ethyl (3S)-3-hydroxy-2-methylidenebutanoate?
ethyl (3S)-3-hydroxy-2-methylidenebutanoate 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 ethyl (3S)-3-hydroxy-2-methylidenebutanoate is sourced from PubChem (CID 11094746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).