dimethyl (2R)-2-hydroxy-4-methylidenepentanedioate

C8H12O5 — CID 88938742

IUPACdimethyl (2R)-2-hydroxy-4-methylidenepentanedioate
SMILESC=C(C[C@@H](O)C(=O)OC)C(=O)OC
InChIInChI=1S/C8H12O5/c1-5(7(10)12-2)4-6(9)8(11)13-3/h6,9H,1,4H2,2-3H3/t6-/m1/s1
InChIKeyNEQLNBYELBREBH-ZCFIWIBFSA-N
MW188.18 g/mol
LogP-0.36
Rot. Bonds4

About dimethyl (2R)-2-hydroxy-4-methylidenepentanedioate

dimethyl (2R)-2-hydroxy-4-methylidenepentanedioate (PubChem CID 88938742) has the molecular formula C8H12O5 and a molecular weight of 188.18 g/mol. Its IUPAC name is dimethyl (2R)-2-hydroxy-4-methylidenepentanedioate.

Molecular Properties

Compound Namedimethyl (2R)-2-hydroxy-4-methylidenepentanedioate
PubChem CID88938742
Molecular FormulaC8H12O5
Molecular Weight188.18 g/mol
Exact Mass188.07
IUPAC Namedimethyl (2R)-2-hydroxy-4-methylidenepentanedioate
SMILESC=C(C[C@@H](O)C(=O)OC)C(=O)OC
InChIInChI=1S/C8H12O5/c1-5(7(10)12-2)4-6(9)8(11)13-3/h6,9H,1,4H2,2-3H3/t6-/m1/s1
InChIKeyNEQLNBYELBREBH-ZCFIWIBFSA-N
XLogP-0.36
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.18
LogP ≤ 5-0.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 2-fluoro-4-methylidenepentanedioate
CID 78093129
dimethyl (2S)-2-fluoro-4-methylidenepentanedioate
CID 71512643
methyl 4-ethyl-2-methylidenehexanoate
CID 126640126
methyl 4-hydroxy-2-methylidene-5-(2-methylprop-2-enoyloxy)pentanoate
CID 174987309
methyl (4S)-4-fluoro-2-methylidene-5-oxohexanoate
CID 157218390
methyl 2-hydroxy-3-(methylamino)propanoate
CID 86646378
methyl 2-hydroxypentanoate
CID 543619
hydron;methyl 2-methylidenebutanoate
CID 174760127
methyl 5-hydroxy-2-methylidenehexanoate
CID 57168869
methanol;methyl 2,3-dihydroxypropanoate
CID 174804143
3-methoxycarbonylbut-3-enoic acid
CID 4613903
methyl 2-methylidenebutanoate;propan-2-one
CID 174771904

Frequently Asked Questions

What is the IUPAC name of dimethyl (2R)-2-hydroxy-4-methylidenepentanedioate?
The IUPAC name of dimethyl (2R)-2-hydroxy-4-methylidenepentanedioate (CID 88938742) is dimethyl (2R)-2-hydroxy-4-methylidenepentanedioate.
What is the SMILES notation for dimethyl (2R)-2-hydroxy-4-methylidenepentanedioate?
The canonical SMILES for dimethyl (2R)-2-hydroxy-4-methylidenepentanedioate is C=C(C[C@@H](O)C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl (2R)-2-hydroxy-4-methylidenepentanedioate?
The InChIKey is NEQLNBYELBREBH-ZCFIWIBFSA-N. The full InChI is InChI=1S/C8H12O5/c1-5(7(10)12-2)4-6(9)8(11)13-3/h6,9H,1,4H2,2-3H3/t6-/m1/s1.
What are the key properties of dimethyl (2R)-2-hydroxy-4-methylidenepentanedioate?
dimethyl (2R)-2-hydroxy-4-methylidenepentanedioate has a molecular weight of 188.18 g/mol, XLogP of -0.36, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2R)-2-hydroxy-4-methylidenepentanedioate is sourced from PubChem (CID 88938742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).