4-(3,3-dimethoxy-2,2-dimethylpropoxy)-4-oxobut-2-enoic acid

C11H18O6 — CID 54331608

IUPAC4-(3,3-dimethoxy-2,2-dimethylpropoxy)-4-oxobut-2-enoic acid
SMILESCOC(OC)C(C)(C)COC(=O)C=CC(=O)O
InChIInChI=1S/C11H18O6/c1-11(2,10(15-3)16-4)7-17-9(14)6-5-8(12)13/h5-6,10H,7H2,1-4H3,(H,12,13)
InChIKeySYSYRCCYJOQKPS-UHFFFAOYSA-N
MW246.26 g/mol
LogP0.82
Rot. Bonds7

About 4-(3,3-dimethoxy-2,2-dimethylpropoxy)-4-oxobut-2-enoic acid

4-(3,3-dimethoxy-2,2-dimethylpropoxy)-4-oxobut-2-enoic acid (PubChem CID 54331608) has the molecular formula C11H18O6 and a molecular weight of 246.26 g/mol. Its IUPAC name is 4-(3,3-dimethoxy-2,2-dimethylpropoxy)-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-(3,3-dimethoxy-2,2-dimethylpropoxy)-4-oxobut-2-enoic acid
PubChem CID54331608
Molecular FormulaC11H18O6
Molecular Weight246.26 g/mol
Exact Mass246.11
IUPAC Name4-(3,3-dimethoxy-2,2-dimethylpropoxy)-4-oxobut-2-enoic acid
SMILESCOC(OC)C(C)(C)COC(=O)C=CC(=O)O
InChIInChI=1S/C11H18O6/c1-11(2,10(15-3)16-4)7-17-9(14)6-5-8(12)13/h5-6,10H,7H2,1-4H3,(H,12,13)
InChIKeySYSYRCCYJOQKPS-UHFFFAOYSA-N
XLogP0.82
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.26
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-4-(3,3-dimethoxy-2,2-dimethylpropoxy)-4-oxobut-2-enoic acid
CID 19785755
4-(2-methoxypropoxy)-4-oxobut-2-enoic acid
CID 54339045
4-[2-(3-carboxyprop-2-enoyloxymethyl)-3-hydroxy-2-(hydroxymethyl)propoxy]-4-oxobut-2-enoic acid
CID 54510502
(E)-4-(2-ethylbutoxy)-4-oxobut-2-enoic acid
CID 88825906
bis(2,2-dimethylpropyl) (Z)-but-2-enedioate
CID 87865540
4-oxo-4-(2,2,3,3-tetrafluoro-4-methylpentoxy)but-2-enoic acid
CID 154119154
(E)-4-[2-[(E)-3-carboxyprop-2-enoyl]oxyethoxy]-4-oxobut-2-enoic acid
CID 6436495
methane;(E)-4-(2-methoxyethoxy)-4-oxobut-2-enoic acid
CID 157127007
4-(methoxymethoxy)-4-oxobut-2-enoic acid
CID 54076670
diethyl but-2-enedioate;4-ethoxy-4-oxobut-2-enoic acid
CID 158661687
2-[[(2R)-2-hydroxy-4-[(E)-4-methoxy-4-oxobut-2-enoyl]oxy-3,3-dimethylbutanoyl]amino]acetic acid
CID 122667342
sodium (E)-4-ethoxy-4-oxobut-2-enoic acid
CID 20838311

Frequently Asked Questions

What is the IUPAC name of 4-(3,3-dimethoxy-2,2-dimethylpropoxy)-4-oxobut-2-enoic acid?
The IUPAC name of 4-(3,3-dimethoxy-2,2-dimethylpropoxy)-4-oxobut-2-enoic acid (CID 54331608) is 4-(3,3-dimethoxy-2,2-dimethylpropoxy)-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-(3,3-dimethoxy-2,2-dimethylpropoxy)-4-oxobut-2-enoic acid?
The canonical SMILES for 4-(3,3-dimethoxy-2,2-dimethylpropoxy)-4-oxobut-2-enoic acid is COC(OC)C(C)(C)COC(=O)C=CC(=O)O.
What is the InChIKey of 4-(3,3-dimethoxy-2,2-dimethylpropoxy)-4-oxobut-2-enoic acid?
The InChIKey is SYSYRCCYJOQKPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O6/c1-11(2,10(15-3)16-4)7-17-9(14)6-5-8(12)13/h5-6,10H,7H2,1-4H3,(H,12,13).
What are the key properties of 4-(3,3-dimethoxy-2,2-dimethylpropoxy)-4-oxobut-2-enoic acid?
4-(3,3-dimethoxy-2,2-dimethylpropoxy)-4-oxobut-2-enoic acid has a molecular weight of 246.26 g/mol, XLogP of 0.82, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,3-dimethoxy-2,2-dimethylpropoxy)-4-oxobut-2-enoic acid is sourced from PubChem (CID 54331608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).