bis(2,2-dimethylpropyl) (Z)-but-2-enedioate

C14H24O4 — CID 87865540

IUPACbis(2,2-dimethylpropyl) (Z)-but-2-enedioate
SMILESCC(C)(C)COC(=O)/C=C\C(=O)OCC(C)(C)C
InChIInChI=1S/C14H24O4/c1-13(2,3)9-17-11(15)7-8-12(16)18-10-14(4,5)6/h7-8H,9-10H2,1-6H3/b8-7-
InChIKeyCIOZGLCXMLEEIC-FPLPWBNLSA-N
MW256.34 g/mol
LogP2.72
Rot. Bonds4

About bis(2,2-dimethylpropyl) (Z)-but-2-enedioate

bis(2,2-dimethylpropyl) (Z)-but-2-enedioate (PubChem CID 87865540) has the molecular formula C14H24O4 and a molecular weight of 256.34 g/mol. Its IUPAC name is bis(2,2-dimethylpropyl) (Z)-but-2-enedioate.

Molecular Properties

Compound Namebis(2,2-dimethylpropyl) (Z)-but-2-enedioate
PubChem CID87865540
Molecular FormulaC14H24O4
Molecular Weight256.34 g/mol
Exact Mass256.17
IUPAC Namebis(2,2-dimethylpropyl) (Z)-but-2-enedioate
SMILESCC(C)(C)COC(=O)/C=C\C(=O)OCC(C)(C)C
InChIInChI=1S/C14H24O4/c1-13(2,3)9-17-11(15)7-8-12(16)18-10-14(4,5)6/h7-8H,9-10H2,1-6H3/b8-7-
InChIKeyCIOZGLCXMLEEIC-FPLPWBNLSA-N
XLogP2.72
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.34
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze bis(2,2-dimethylpropyl) (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

2,2-dimethylpropyl (Z)-but-2-enoate
CID 144512748
4-O-(2,2-dimethylpropyl) 1-O-(2-hydroxyethyl) (Z)-but-2-enedioate
CID 88604721
2,2-dimethylpropyl pent-2-enoate
CID 141038283
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
bis[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl] (E)-but-2-enedioate
CID 6450435
bis(4-amino-2,2-dimethyl-3,4-dioxobutyl) (E)-but-2-enedioate
CID 126702966
bis(2,2,2-trifluoroethyl) (Z)-but-2-enedioate
CID 5462778
[3-[(Z)-but-2-enoyl]oxy-2,2-dimethylpropyl] (Z)-but-2-enoate
CID 151270898
2,2-dimethylpropyl acetate
CID 13552
2,2-dimethylpropyl (E)-4-(2-fluoroanilino)-4-oxobut-2-enoate
CID 91704861
2,2-dimethylpropyl prop-2-enoate;2-methylprop-2-enoic acid
CID 158445873

Frequently Asked Questions

What is the IUPAC name of bis(2,2-dimethylpropyl) (Z)-but-2-enedioate?
The IUPAC name of bis(2,2-dimethylpropyl) (Z)-but-2-enedioate (CID 87865540) is bis(2,2-dimethylpropyl) (Z)-but-2-enedioate.
What is the SMILES notation for bis(2,2-dimethylpropyl) (Z)-but-2-enedioate?
The canonical SMILES for bis(2,2-dimethylpropyl) (Z)-but-2-enedioate is CC(C)(C)COC(=O)/C=C\C(=O)OCC(C)(C)C.
What is the InChIKey of bis(2,2-dimethylpropyl) (Z)-but-2-enedioate?
The InChIKey is CIOZGLCXMLEEIC-FPLPWBNLSA-N. The full InChI is InChI=1S/C14H24O4/c1-13(2,3)9-17-11(15)7-8-12(16)18-10-14(4,5)6/h7-8H,9-10H2,1-6H3/b8-7-.
What are the key properties of bis(2,2-dimethylpropyl) (Z)-but-2-enedioate?
bis(2,2-dimethylpropyl) (Z)-but-2-enedioate has a molecular weight of 256.34 g/mol, XLogP of 2.72, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,2-dimethylpropyl) (Z)-but-2-enedioate is sourced from PubChem (CID 87865540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).