dimethyl (E)-4-hydroxy-3-methylpent-2-enedioate

C8H12O5 — CID 91747716

IUPACdimethyl (E)-4-hydroxy-3-methylpent-2-enedioate
SMILESCOC(=O)/C=C(\C)C(O)C(=O)OC
InChIInChI=1S/C8H12O5/c1-5(4-6(9)12-2)7(10)8(11)13-3/h4,7,10H,1-3H3/b5-4+
InChIKeyQTARAZRKLLBBCB-SNAWJCMRSA-N
MW188.18 g/mol
LogP-0.36
Rot. Bonds3

About dimethyl (E)-4-hydroxy-3-methylpent-2-enedioate

dimethyl (E)-4-hydroxy-3-methylpent-2-enedioate (PubChem CID 91747716) has the molecular formula C8H12O5 and a molecular weight of 188.18 g/mol. Its IUPAC name is dimethyl (E)-4-hydroxy-3-methylpent-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-4-hydroxy-3-methylpent-2-enedioate
PubChem CID91747716
Molecular FormulaC8H12O5
Molecular Weight188.18 g/mol
Exact Mass188.07
IUPAC Namedimethyl (E)-4-hydroxy-3-methylpent-2-enedioate
SMILESCOC(=O)/C=C(\C)C(O)C(=O)OC
InChIInChI=1S/C8H12O5/c1-5(4-6(9)12-2)7(10)8(11)13-3/h4,7,10H,1-3H3/b5-4+
InChIKeyQTARAZRKLLBBCB-SNAWJCMRSA-N
XLogP-0.36
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
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

methyl (E)-2-hydroxy-3,5-dimethylhex-3-enoate
CID 11298226
methyl (Z)-3-acetyloxybut-2-enoate
CID 6437326
methyl (E)-2-hydroxy-3-methylhept-3-enoate
CID 22150999
5-O-ethyl 1-O-methyl (E)-3-methylpent-2-enedioate
CID 5372586
methyl 3-hydroxybut-2-enoate
CID 54691070
methyl (Z)-3,4-diamino-4-oxobut-2-enoate
CID 15312014
methyl (E)-3-dimethoxyphosphoryloxybut-2-enoate
CID 5355863
methyl (E)-3-(oxiran-2-ylmethoxy)but-2-enoate
CID 12787162
methyl (E)-3-[[(2S)-2-hydroxypropyl]amino]but-2-enoate
CID 13220319
dimethyl (Z)-but-2-enedioate;ethyl acetate
CID 174859797
methyl 3-amino-4,4-difluorobut-2-enoate
CID 130897688
methyl (E)-3-methyl-4-oxobut-2-enoate
CID 10953519

Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-4-hydroxy-3-methylpent-2-enedioate?
The IUPAC name of dimethyl (E)-4-hydroxy-3-methylpent-2-enedioate (CID 91747716) is dimethyl (E)-4-hydroxy-3-methylpent-2-enedioate.
What is the SMILES notation for dimethyl (E)-4-hydroxy-3-methylpent-2-enedioate?
The canonical SMILES for dimethyl (E)-4-hydroxy-3-methylpent-2-enedioate is COC(=O)/C=C(\C)C(O)C(=O)OC.
What is the InChIKey of dimethyl (E)-4-hydroxy-3-methylpent-2-enedioate?
The InChIKey is QTARAZRKLLBBCB-SNAWJCMRSA-N. The full InChI is InChI=1S/C8H12O5/c1-5(4-6(9)12-2)7(10)8(11)13-3/h4,7,10H,1-3H3/b5-4+.
What are the key properties of dimethyl (E)-4-hydroxy-3-methylpent-2-enedioate?
dimethyl (E)-4-hydroxy-3-methylpent-2-enedioate has a molecular weight of 188.18 g/mol, XLogP of -0.36, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-4-hydroxy-3-methylpent-2-enedioate is sourced from PubChem (CID 91747716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).