(Z)-2-(1-hydroxyethyl)-3-[2-(2-methylprop-2-enoyloxy)ethyl]but-2-enedioic acid

C12H16O7 — CID 139922285

IUPAC(Z)-2-(1-hydroxyethyl)-3-[2-(2-methylprop-2-enoyloxy)ethyl]but-2-enedioic acid
SMILESC=C(C)C(=O)OCC/C(C(=O)O)=C(/C(=O)O)C(C)O
InChIInChI=1S/C12H16O7/c1-6(2)12(18)19-5-4-8(10(14)15)9(7(3)13)11(16)17/h7,13H,1,4-5H2,2-3H3,(H,14,15)(H,16,17)/b9-8-
InChIKeyVAYODGBCNBUHMH-HJWRWDBZSA-N
MW272.25 g/mol
LogP0.34
Rot. Bonds7

About (Z)-2-(1-hydroxyethyl)-3-[2-(2-methylprop-2-enoyloxy)ethyl]but-2-enedioic acid

(Z)-2-(1-hydroxyethyl)-3-[2-(2-methylprop-2-enoyloxy)ethyl]but-2-enedioic acid (PubChem CID 139922285) has the molecular formula C12H16O7 and a molecular weight of 272.25 g/mol. Its IUPAC name is (Z)-2-(1-hydroxyethyl)-3-[2-(2-methylprop-2-enoyloxy)ethyl]but-2-enedioic acid.

Molecular Properties

Compound Name(Z)-2-(1-hydroxyethyl)-3-[2-(2-methylprop-2-enoyloxy)ethyl]but-2-enedioic acid
PubChem CID139922285
Molecular FormulaC12H16O7
Molecular Weight272.25 g/mol
Exact Mass272.09
IUPAC Name(Z)-2-(1-hydroxyethyl)-3-[2-(2-methylprop-2-enoyloxy)ethyl]but-2-enedioic acid
SMILESC=C(C)C(=O)OCC/C(C(=O)O)=C(/C(=O)O)C(C)O
InChIInChI=1S/C12H16O7/c1-6(2)12(18)19-5-4-8(10(14)15)9(7(3)13)11(16)17/h7,13H,1,4-5H2,2-3H3,(H,14,15)(H,16,17)/b9-8-
InChIKeyVAYODGBCNBUHMH-HJWRWDBZSA-N
XLogP0.34
TPSA121.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.25
LogP ≤ 50.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4-methyl-3-oxopent-4-enyl) 2-methylprop-2-enoate
CID 18739125
2-hydroxypropyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid
CID 87196210
ethene;2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate
CID 173009937
bis(2-methylprop-2-enoic acid);2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethyl 2-methylprop-2-enoate
CID 158009828
2-[2-(2-hydroxypropanoyloxy)propanoyloxy]ethyl 2-methylprop-2-enoate
CID 59305982
1-O-[2-(2-methylprop-2-enoyloxy)ethyl] 2-O-propan-2-yl oxalate
CID 166723292
2-methylidene-3,5-bis(2-methylprop-2-enoyloxy)pentanoic acid
CID 174764776
(Z)-2-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]-3-methylbut-2-enedioic acid
CID 88804644
[3-ethyl-5-(2-methylprop-2-enoyloxy)pentyl] 2-methylprop-2-enoate
CID 87650049
3,5-dioxohexyl 2-methylprop-2-enoate
CID 22149505
2-(2-methylprop-2-enoyloxy)ethyl 4-hydroxypent-4-enoate
CID 89274312
(5-hydroxy-4-methylhexyl) 2-methylprop-2-enoate
CID 173435405

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(1-hydroxyethyl)-3-[2-(2-methylprop-2-enoyloxy)ethyl]but-2-enedioic acid?
The IUPAC name of (Z)-2-(1-hydroxyethyl)-3-[2-(2-methylprop-2-enoyloxy)ethyl]but-2-enedioic acid (CID 139922285) is (Z)-2-(1-hydroxyethyl)-3-[2-(2-methylprop-2-enoyloxy)ethyl]but-2-enedioic acid.
What is the SMILES notation for (Z)-2-(1-hydroxyethyl)-3-[2-(2-methylprop-2-enoyloxy)ethyl]but-2-enedioic acid?
The canonical SMILES for (Z)-2-(1-hydroxyethyl)-3-[2-(2-methylprop-2-enoyloxy)ethyl]but-2-enedioic acid is C=C(C)C(=O)OCC/C(C(=O)O)=C(/C(=O)O)C(C)O.
What is the InChIKey of (Z)-2-(1-hydroxyethyl)-3-[2-(2-methylprop-2-enoyloxy)ethyl]but-2-enedioic acid?
The InChIKey is VAYODGBCNBUHMH-HJWRWDBZSA-N. The full InChI is InChI=1S/C12H16O7/c1-6(2)12(18)19-5-4-8(10(14)15)9(7(3)13)11(16)17/h7,13H,1,4-5H2,2-3H3,(H,14,15)(H,16,17)/b9-8-.
What are the key properties of (Z)-2-(1-hydroxyethyl)-3-[2-(2-methylprop-2-enoyloxy)ethyl]but-2-enedioic acid?
(Z)-2-(1-hydroxyethyl)-3-[2-(2-methylprop-2-enoyloxy)ethyl]but-2-enedioic acid has a molecular weight of 272.25 g/mol, XLogP of 0.34, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(1-hydroxyethyl)-3-[2-(2-methylprop-2-enoyloxy)ethyl]but-2-enedioic acid is sourced from PubChem (CID 139922285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).