2-butyl-2-methyl-3-prop-2-enoyloxybutanedioic acid

C12H18O6 — CID 174502255

IUPAC2-butyl-2-methyl-3-prop-2-enoyloxybutanedioic acid
SMILESC=CC(=O)OC(C(=O)O)C(C)(CCCC)C(=O)O
InChIInChI=1S/C12H18O6/c1-4-6-7-12(3,11(16)17)9(10(14)15)18-8(13)5-2/h5,9H,2,4,6-7H2,1,3H3,(H,14,15)(H,16,17)
InChIKeyOUTOUDAZSAGLLX-UHFFFAOYSA-N
MW258.27 g/mol
LogP1.45
Rot. Bonds8

About 2-butyl-2-methyl-3-prop-2-enoyloxybutanedioic acid

2-butyl-2-methyl-3-prop-2-enoyloxybutanedioic acid (PubChem CID 174502255) has the molecular formula C12H18O6 and a molecular weight of 258.27 g/mol. Its IUPAC name is 2-butyl-2-methyl-3-prop-2-enoyloxybutanedioic acid.

Molecular Properties

Compound Name2-butyl-2-methyl-3-prop-2-enoyloxybutanedioic acid
PubChem CID174502255
Molecular FormulaC12H18O6
Molecular Weight258.27 g/mol
Exact Mass258.11
IUPAC Name2-butyl-2-methyl-3-prop-2-enoyloxybutanedioic acid
SMILESC=CC(=O)OC(C(=O)O)C(C)(CCCC)C(=O)O
InChIInChI=1S/C12H18O6/c1-4-6-7-12(3,11(16)17)9(10(14)15)18-8(13)5-2/h5,9H,2,4,6-7H2,1,3H3,(H,14,15)(H,16,17)
InChIKeyOUTOUDAZSAGLLX-UHFFFAOYSA-N
XLogP1.45
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.27
LogP ≤ 51.45
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

2,2-diethyl-3-prop-2-enoyloxybutanedioic acid
CID 175186733
(3-butyl-3-methyldecan-2-yl) prop-2-enoate
CID 138569180
6-methyl-2-pentyl-6-prop-2-enoyloxyheptanoic acid
CID 174810891
2,2-bis(1-prop-2-enoyloxyethyl)octanoic acid
CID 174919963
(6,6-dimethyl-1-prop-2-enoyloxyheptyl) prop-2-enoate
CID 154418165
heptadecan-8-yl prop-2-enoate
CID 121420657
1-prop-2-enoyloxyheptyl prop-2-enoate
CID 54470865
1-prop-2-enoyloxydocosyl prop-2-enoate
CID 168863323
octadecan-6-yl prop-2-enoate
CID 91523695
octan-3-yl prop-2-enoate;prop-2-enoic acid
CID 87087074
[(3S)-octan-3-yl] prop-2-enoate
CID 93001261
1-hydroxyoctyl prop-2-enoate
CID 22340227

Frequently Asked Questions

What is the IUPAC name of 2-butyl-2-methyl-3-prop-2-enoyloxybutanedioic acid?
The IUPAC name of 2-butyl-2-methyl-3-prop-2-enoyloxybutanedioic acid (CID 174502255) is 2-butyl-2-methyl-3-prop-2-enoyloxybutanedioic acid.
What is the SMILES notation for 2-butyl-2-methyl-3-prop-2-enoyloxybutanedioic acid?
The canonical SMILES for 2-butyl-2-methyl-3-prop-2-enoyloxybutanedioic acid is C=CC(=O)OC(C(=O)O)C(C)(CCCC)C(=O)O.
What is the InChIKey of 2-butyl-2-methyl-3-prop-2-enoyloxybutanedioic acid?
The InChIKey is OUTOUDAZSAGLLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O6/c1-4-6-7-12(3,11(16)17)9(10(14)15)18-8(13)5-2/h5,9H,2,4,6-7H2,1,3H3,(H,14,15)(H,16,17).
What are the key properties of 2-butyl-2-methyl-3-prop-2-enoyloxybutanedioic acid?
2-butyl-2-methyl-3-prop-2-enoyloxybutanedioic acid has a molecular weight of 258.27 g/mol, XLogP of 1.45, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-2-methyl-3-prop-2-enoyloxybutanedioic acid is sourced from PubChem (CID 174502255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).