2-[2-hydroxy-4-(2-methylprop-2-enoyloxy)butyl]butanedioic acid

C12H18O7 — CID 54307107

IUPAC2-[2-hydroxy-4-(2-methylprop-2-enoyloxy)butyl]butanedioic acid
SMILESC=C(C)C(=O)OCCC(O)CC(CC(=O)O)C(=O)O
InChIInChI=1S/C12H18O7/c1-7(2)12(18)19-4-3-9(13)5-8(11(16)17)6-10(14)15/h8-9,13H,1,3-6H2,2H3,(H,14,15)(H,16,17)
InChIKeySIHDNHWOAZIEQW-UHFFFAOYSA-N
MW274.27 g/mol
LogP0.42
Rot. Bonds9

About 2-[2-hydroxy-4-(2-methylprop-2-enoyloxy)butyl]butanedioic acid

2-[2-hydroxy-4-(2-methylprop-2-enoyloxy)butyl]butanedioic acid (PubChem CID 54307107) has the molecular formula C12H18O7 and a molecular weight of 274.27 g/mol. Its IUPAC name is 2-[2-hydroxy-4-(2-methylprop-2-enoyloxy)butyl]butanedioic acid.

Molecular Properties

Compound Name2-[2-hydroxy-4-(2-methylprop-2-enoyloxy)butyl]butanedioic acid
PubChem CID54307107
Molecular FormulaC12H18O7
Molecular Weight274.27 g/mol
Exact Mass274.11
IUPAC Name2-[2-hydroxy-4-(2-methylprop-2-enoyloxy)butyl]butanedioic acid
SMILESC=C(C)C(=O)OCCC(O)CC(CC(=O)O)C(=O)O
InChIInChI=1S/C12H18O7/c1-7(2)12(18)19-4-3-9(13)5-8(11(16)17)6-10(14)15/h8-9,13H,1,3-6H2,2H3,(H,14,15)(H,16,17)
InChIKeySIHDNHWOAZIEQW-UHFFFAOYSA-N
XLogP0.42
TPSA121.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.27
LogP ≤ 50.42
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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Frequently Asked Questions

What is the IUPAC name of 2-[2-hydroxy-4-(2-methylprop-2-enoyloxy)butyl]butanedioic acid?
The IUPAC name of 2-[2-hydroxy-4-(2-methylprop-2-enoyloxy)butyl]butanedioic acid (CID 54307107) is 2-[2-hydroxy-4-(2-methylprop-2-enoyloxy)butyl]butanedioic acid.
What is the SMILES notation for 2-[2-hydroxy-4-(2-methylprop-2-enoyloxy)butyl]butanedioic acid?
The canonical SMILES for 2-[2-hydroxy-4-(2-methylprop-2-enoyloxy)butyl]butanedioic acid is C=C(C)C(=O)OCCC(O)CC(CC(=O)O)C(=O)O.
What is the InChIKey of 2-[2-hydroxy-4-(2-methylprop-2-enoyloxy)butyl]butanedioic acid?
The InChIKey is SIHDNHWOAZIEQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O7/c1-7(2)12(18)19-4-3-9(13)5-8(11(16)17)6-10(14)15/h8-9,13H,1,3-6H2,2H3,(H,14,15)(H,16,17).
What are the key properties of 2-[2-hydroxy-4-(2-methylprop-2-enoyloxy)butyl]butanedioic acid?
2-[2-hydroxy-4-(2-methylprop-2-enoyloxy)butyl]butanedioic acid has a molecular weight of 274.27 g/mol, XLogP of 0.42, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-hydroxy-4-(2-methylprop-2-enoyloxy)butyl]butanedioic acid is sourced from PubChem (CID 54307107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).