4-O-(2,2-dimethylpropyl) 1-O-(2-hydroxyethyl) (Z)-but-2-enedioate

C11H18O5 — CID 88604721

IUPAC4-O-(2,2-dimethylpropyl) 1-O-(2-hydroxyethyl) (Z)-but-2-enedioate
SMILESCC(C)(C)COC(=O)/C=C\C(=O)OCCO
InChIInChI=1S/C11H18O5/c1-11(2,3)8-16-10(14)5-4-9(13)15-7-6-12/h4-5,12H,6-8H2,1-3H3/b5-4-
InChIKeyUZXZSGOUMNYDBQ-PLNGDYQASA-N
MW230.26 g/mol
LogP0.67
Rot. Bonds5

About 4-O-(2,2-dimethylpropyl) 1-O-(2-hydroxyethyl) (Z)-but-2-enedioate

4-O-(2,2-dimethylpropyl) 1-O-(2-hydroxyethyl) (Z)-but-2-enedioate (PubChem CID 88604721) has the molecular formula C11H18O5 and a molecular weight of 230.26 g/mol. Its IUPAC name is 4-O-(2,2-dimethylpropyl) 1-O-(2-hydroxyethyl) (Z)-but-2-enedioate.

Molecular Properties

Compound Name4-O-(2,2-dimethylpropyl) 1-O-(2-hydroxyethyl) (Z)-but-2-enedioate
PubChem CID88604721
Molecular FormulaC11H18O5
Molecular Weight230.26 g/mol
Exact Mass230.12
IUPAC Name4-O-(2,2-dimethylpropyl) 1-O-(2-hydroxyethyl) (Z)-but-2-enedioate
SMILESCC(C)(C)COC(=O)/C=C\C(=O)OCCO
InChIInChI=1S/C11H18O5/c1-11(2,3)8-16-10(14)5-4-9(13)15-7-6-12/h4-5,12H,6-8H2,1-3H3/b5-4-
InChIKeyUZXZSGOUMNYDBQ-PLNGDYQASA-N
XLogP0.67
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.26
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-O-(2,2-dimethylpropyl) 1-O-(2-hydroxyethyl) (Z)-but-2-enedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

bis(2,2-dimethylpropyl) (Z)-but-2-enedioate
CID 87865540
bis(2-hydroxyethyl) (E)-but-2-enedioate
CID 14094562
4-O-(2,2-dimethylpropyl) 1-O-heptyl (E)-but-2-enedioate
CID 91732478
4-O-(2,2-dimethylpropyl) 1-O-undecyl (E)-but-2-enedioate
CID 91695931
2,2-dimethylpropyl (Z)-but-2-enoate
CID 144512748
(Z)-4-(2-hydroxyethoxy)-4-oxobut-2-enoate
CID 59904350
2,2-dimethylpropyl pent-2-enoate
CID 141038283
bis[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl] (E)-but-2-enedioate
CID 6450435
2-hydroxyethyl (Z)-5-ethyl-5-methyl-4-oxooct-2-enoate
CID 126496986
bis[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl] (Z)-but-2-enedioate
CID 87256441
1-O-(2-hydroxyethyl) 4-O-(2-methylprop-2-enoyl) (Z)-but-2-enedioate
CID 155095280
4-O-(3,3-dimethylbutyl) 1-O-methyl (E)-but-2-enedioate
CID 89022294

Frequently Asked Questions

What is the IUPAC name of 4-O-(2,2-dimethylpropyl) 1-O-(2-hydroxyethyl) (Z)-but-2-enedioate?
The IUPAC name of 4-O-(2,2-dimethylpropyl) 1-O-(2-hydroxyethyl) (Z)-but-2-enedioate (CID 88604721) is 4-O-(2,2-dimethylpropyl) 1-O-(2-hydroxyethyl) (Z)-but-2-enedioate.
What is the SMILES notation for 4-O-(2,2-dimethylpropyl) 1-O-(2-hydroxyethyl) (Z)-but-2-enedioate?
The canonical SMILES for 4-O-(2,2-dimethylpropyl) 1-O-(2-hydroxyethyl) (Z)-but-2-enedioate is CC(C)(C)COC(=O)/C=C\C(=O)OCCO.
What is the InChIKey of 4-O-(2,2-dimethylpropyl) 1-O-(2-hydroxyethyl) (Z)-but-2-enedioate?
The InChIKey is UZXZSGOUMNYDBQ-PLNGDYQASA-N. The full InChI is InChI=1S/C11H18O5/c1-11(2,3)8-16-10(14)5-4-9(13)15-7-6-12/h4-5,12H,6-8H2,1-3H3/b5-4-.
What are the key properties of 4-O-(2,2-dimethylpropyl) 1-O-(2-hydroxyethyl) (Z)-but-2-enedioate?
4-O-(2,2-dimethylpropyl) 1-O-(2-hydroxyethyl) (Z)-but-2-enedioate has a molecular weight of 230.26 g/mol, XLogP of 0.67, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(2,2-dimethylpropyl) 1-O-(2-hydroxyethyl) (Z)-but-2-enedioate is sourced from PubChem (CID 88604721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).