2-(2-methyl-3-prop-2-enoyloxypropyl)butanedioic acid

C11H16O6 — CID 175164546

IUPAC2-(2-methyl-3-prop-2-enoyloxypropyl)butanedioic acid
SMILESC=CC(=O)OCC(C)CC(CC(=O)O)C(=O)O
InChIInChI=1S/C11H16O6/c1-3-10(14)17-6-7(2)4-8(11(15)16)5-9(12)13/h3,7-8H,1,4-6H2,2H3,(H,12,13)(H,15,16)
InChIKeyKOWFHHYEVXEMQN-UHFFFAOYSA-N
MW244.24 g/mol
LogP0.92
Rot. Bonds8

About 2-(2-methyl-3-prop-2-enoyloxypropyl)butanedioic acid

2-(2-methyl-3-prop-2-enoyloxypropyl)butanedioic acid (PubChem CID 175164546) has the molecular formula C11H16O6 and a molecular weight of 244.24 g/mol. Its IUPAC name is 2-(2-methyl-3-prop-2-enoyloxypropyl)butanedioic acid.

Molecular Properties

Compound Name2-(2-methyl-3-prop-2-enoyloxypropyl)butanedioic acid
PubChem CID175164546
Molecular FormulaC11H16O6
Molecular Weight244.24 g/mol
Exact Mass244.09
IUPAC Name2-(2-methyl-3-prop-2-enoyloxypropyl)butanedioic acid
SMILESC=CC(=O)OCC(C)CC(CC(=O)O)C(=O)O
InChIInChI=1S/C11H16O6/c1-3-10(14)17-6-7(2)4-8(11(15)16)5-9(12)13/h3,7-8H,1,4-6H2,2H3,(H,12,13)(H,15,16)
InChIKeyKOWFHHYEVXEMQN-UHFFFAOYSA-N
XLogP0.92
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.24
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-methyl-3-(2-methyl-3-prop-2-enoyloxypropoxy)carbonyloxypropyl] prop-2-enoate
CID 139835678
2-(3-prop-2-enoyloxypropyl)butanedioic acid
CID 130234313
4-methyl-2-(2-methyl-3-prop-2-enoyloxypropyl)-5-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)pentanoic acid
CID 175329312
3-hydroxy-2-(prop-2-enoyloxymethyl)butanoic acid
CID 174714719
2-hydroxy-3-prop-2-enoyloxypropanoic acid
CID 118523879
(2-methyl-3-methylsulfonylpropyl) prop-2-enoate
CID 146585677
2-chloropropyl prop-2-enoate;prop-2-enoic acid
CID 175785601
2-[3-prop-2-enoyloxy-2-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]methyl]-2-(prop-2-enoyloxymethyl)propyl]butanedioic acid
CID 118236025
carboxymethyl-dimethyl-(1-prop-2-enoyloxypropan-2-yl)azanium
CID 90396677
(8-amino-2-methyloctyl) prop-2-enoate
CID 150808477
2-hydroxypropyl prop-2-enoate;3-prop-2-enoyloxypropanoic acid
CID 87645006
2-methylidene-4-(2-methyl-3-prop-2-enoyloxypropoxy)-4-oxobutanoic acid
CID 88572930

Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-3-prop-2-enoyloxypropyl)butanedioic acid?
The IUPAC name of 2-(2-methyl-3-prop-2-enoyloxypropyl)butanedioic acid (CID 175164546) is 2-(2-methyl-3-prop-2-enoyloxypropyl)butanedioic acid.
What is the SMILES notation for 2-(2-methyl-3-prop-2-enoyloxypropyl)butanedioic acid?
The canonical SMILES for 2-(2-methyl-3-prop-2-enoyloxypropyl)butanedioic acid is C=CC(=O)OCC(C)CC(CC(=O)O)C(=O)O.
What is the InChIKey of 2-(2-methyl-3-prop-2-enoyloxypropyl)butanedioic acid?
The InChIKey is KOWFHHYEVXEMQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O6/c1-3-10(14)17-6-7(2)4-8(11(15)16)5-9(12)13/h3,7-8H,1,4-6H2,2H3,(H,12,13)(H,15,16).
What are the key properties of 2-(2-methyl-3-prop-2-enoyloxypropyl)butanedioic acid?
2-(2-methyl-3-prop-2-enoyloxypropyl)butanedioic acid has a molecular weight of 244.24 g/mol, XLogP of 0.92, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-3-prop-2-enoyloxypropyl)butanedioic acid is sourced from PubChem (CID 175164546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).