1-O-(2-hydroxyethyl) 4-O-prop-2-enoyl (Z)-2-methylbut-2-enedioate

C10H12O6 — CID 174472902

IUPAC1-O-(2-hydroxyethyl) 4-O-prop-2-enoyl (Z)-2-methylbut-2-enedioate
SMILESC=CC(=O)OC(=O)/C=C(/C)C(=O)OCCO
InChIInChI=1S/C10H12O6/c1-3-8(12)16-9(13)6-7(2)10(14)15-5-4-11/h3,6,11H,1,4-5H2,2H3/b7-6-
InChIKeyQZLPEPOCLYTRPR-SREVYHEPSA-N
MW228.20 g/mol
LogP-0.28
Rot. Bonds5

About 1-O-(2-hydroxyethyl) 4-O-prop-2-enoyl (Z)-2-methylbut-2-enedioate

1-O-(2-hydroxyethyl) 4-O-prop-2-enoyl (Z)-2-methylbut-2-enedioate (PubChem CID 174472902) has the molecular formula C10H12O6 and a molecular weight of 228.20 g/mol. Its IUPAC name is 1-O-(2-hydroxyethyl) 4-O-prop-2-enoyl (Z)-2-methylbut-2-enedioate.

Molecular Properties

Compound Name1-O-(2-hydroxyethyl) 4-O-prop-2-enoyl (Z)-2-methylbut-2-enedioate
PubChem CID174472902
Molecular FormulaC10H12O6
Molecular Weight228.20 g/mol
Exact Mass228.06
IUPAC Name1-O-(2-hydroxyethyl) 4-O-prop-2-enoyl (Z)-2-methylbut-2-enedioate
SMILESC=CC(=O)OC(=O)/C=C(/C)C(=O)OCCO
InChIInChI=1S/C10H12O6/c1-3-8(12)16-9(13)6-7(2)10(14)15-5-4-11/h3,6,11H,1,4-5H2,2H3/b7-6-
InChIKeyQZLPEPOCLYTRPR-SREVYHEPSA-N
XLogP-0.28
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.20
LogP ≤ 5-0.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-methyl-4-oxo-4-(2-prop-2-enoyloxyethoxy)but-2-enoic acid
CID 90702517
2-hydroxyethyl 2-methylhexa-2,5-dienoate
CID 57086729
2-hydroxyethyl prop-2-enoate;hexakis(prop-1-ene)
CID 173070225
2-hydroxyethyl 2,3-dimethylpenta-2,4-dienoate
CID 175185159
2-hydroxyethyl prop-2-enoate;hydroxymethyl 2-methylprop-2-enoate
CID 159156853
2-hydroxyethyl 4-amino-2-methylhexa-2,5-dienoate
CID 57245444
prop-2-enoyl 2-methyl-4-oxohexa-2,5-dienoate
CID 90905930
2-hydroxyethyl 2-methylprop-2-enoate;octakis(prop-1-ene)
CID 173395322
2-hydroxyethyl 2-methylpent-2-enoate
CID 137318053
ethyl acetate;2-hydroxyethyl prop-2-enoate
CID 161101194
2-hydroxyethyl 3-oxo-2-propan-2-ylidenepent-4-enoate
CID 87410832
2-buta-1,3-dien-2-yloxyethanol;2-hydroxyethyl 2-methylprop-2-enoate
CID 163613282

Frequently Asked Questions

What is the IUPAC name of 1-O-(2-hydroxyethyl) 4-O-prop-2-enoyl (Z)-2-methylbut-2-enedioate?
The IUPAC name of 1-O-(2-hydroxyethyl) 4-O-prop-2-enoyl (Z)-2-methylbut-2-enedioate (CID 174472902) is 1-O-(2-hydroxyethyl) 4-O-prop-2-enoyl (Z)-2-methylbut-2-enedioate.
What is the SMILES notation for 1-O-(2-hydroxyethyl) 4-O-prop-2-enoyl (Z)-2-methylbut-2-enedioate?
The canonical SMILES for 1-O-(2-hydroxyethyl) 4-O-prop-2-enoyl (Z)-2-methylbut-2-enedioate is C=CC(=O)OC(=O)/C=C(/C)C(=O)OCCO.
What is the InChIKey of 1-O-(2-hydroxyethyl) 4-O-prop-2-enoyl (Z)-2-methylbut-2-enedioate?
The InChIKey is QZLPEPOCLYTRPR-SREVYHEPSA-N. The full InChI is InChI=1S/C10H12O6/c1-3-8(12)16-9(13)6-7(2)10(14)15-5-4-11/h3,6,11H,1,4-5H2,2H3/b7-6-.
What are the key properties of 1-O-(2-hydroxyethyl) 4-O-prop-2-enoyl (Z)-2-methylbut-2-enedioate?
1-O-(2-hydroxyethyl) 4-O-prop-2-enoyl (Z)-2-methylbut-2-enedioate has a molecular weight of 228.20 g/mol, XLogP of -0.28, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(2-hydroxyethyl) 4-O-prop-2-enoyl (Z)-2-methylbut-2-enedioate is sourced from PubChem (CID 174472902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).