4-O-hexan-3-yl 1-O-(2-methylpropyl) (E)-but-2-enedioate

C14H24O4 — CID 91721924

IUPAC4-O-hexan-3-yl 1-O-(2-methylpropyl) (E)-but-2-enedioate
SMILESCCCC(CC)OC(=O)/C=C/C(=O)OCC(C)C
InChIInChI=1S/C14H24O4/c1-5-7-12(6-2)18-14(16)9-8-13(15)17-10-11(3)4/h8-9,11-12H,5-7,10H2,1-4H3/b9-8+
InChIKeyWSNXHOZHEYWWMI-CMDGGOBGSA-N
MW256.34 g/mol
LogP2.86
Rot. Bonds8

About 4-O-hexan-3-yl 1-O-(2-methylpropyl) (E)-but-2-enedioate

4-O-hexan-3-yl 1-O-(2-methylpropyl) (E)-but-2-enedioate (PubChem CID 91721924) has the molecular formula C14H24O4 and a molecular weight of 256.34 g/mol. Its IUPAC name is 4-O-hexan-3-yl 1-O-(2-methylpropyl) (E)-but-2-enedioate.

Molecular Properties

Compound Name4-O-hexan-3-yl 1-O-(2-methylpropyl) (E)-but-2-enedioate
PubChem CID91721924
Molecular FormulaC14H24O4
Molecular Weight256.34 g/mol
Exact Mass256.17
IUPAC Name4-O-hexan-3-yl 1-O-(2-methylpropyl) (E)-but-2-enedioate
SMILESCCCC(CC)OC(=O)/C=C/C(=O)OCC(C)C
InChIInChI=1S/C14H24O4/c1-5-7-12(6-2)18-14(16)9-8-13(15)17-10-11(3)4/h8-9,11-12H,5-7,10H2,1-4H3/b9-8+
InChIKeyWSNXHOZHEYWWMI-CMDGGOBGSA-N
XLogP2.86
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.34
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-O-hexan-3-yl 1-O-(2-methylpropyl) (E)-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

1-O-(2-methylpropyl) 4-O-pentan-3-yl (E)-but-2-enedioate
CID 91721922
4-O-pentan-3-yl 1-O-propyl (E)-but-2-enedioate
CID 91717412
bis(2-ethylpentyl) (Z)-but-2-enedioate
CID 171777570
1-O-(2-hydroxyethyl) 4-O-octan-3-yl but-2-enedioate
CID 154097898
dioctan-4-yl (E)-but-2-enedioate
CID 91734309
4-O-(2-methylpropyl) 1-O-pentyl (E)-but-2-enedioate
CID 91725313
1-O-dodecyl 4-O-(2-methylpropyl) (E)-but-2-enedioate
CID 91693464
1-O-nonyl 4-O-octan-4-yl (E)-but-2-enedioate
CID 91735998
1-O-heptyl 4-O-octan-4-yl (E)-but-2-enedioate
CID 91732442
1-O-decyl 4-O-(6-ethyloctan-3-yl) (E)-but-2-enedioate
CID 91698439
cadmium(2+);bis((Z)-4-(2-methylpropoxy)-4-oxobut-2-enoate)
CID 102058822
bis[1-(2-methylpropoxy)-1-oxopropan-2-yl] (Z)-but-2-enedioate
CID 5385496

Frequently Asked Questions

What is the IUPAC name of 4-O-hexan-3-yl 1-O-(2-methylpropyl) (E)-but-2-enedioate?
The IUPAC name of 4-O-hexan-3-yl 1-O-(2-methylpropyl) (E)-but-2-enedioate (CID 91721924) is 4-O-hexan-3-yl 1-O-(2-methylpropyl) (E)-but-2-enedioate.
What is the SMILES notation for 4-O-hexan-3-yl 1-O-(2-methylpropyl) (E)-but-2-enedioate?
The canonical SMILES for 4-O-hexan-3-yl 1-O-(2-methylpropyl) (E)-but-2-enedioate is CCCC(CC)OC(=O)/C=C/C(=O)OCC(C)C.
What is the InChIKey of 4-O-hexan-3-yl 1-O-(2-methylpropyl) (E)-but-2-enedioate?
The InChIKey is WSNXHOZHEYWWMI-CMDGGOBGSA-N. The full InChI is InChI=1S/C14H24O4/c1-5-7-12(6-2)18-14(16)9-8-13(15)17-10-11(3)4/h8-9,11-12H,5-7,10H2,1-4H3/b9-8+.
What are the key properties of 4-O-hexan-3-yl 1-O-(2-methylpropyl) (E)-but-2-enedioate?
4-O-hexan-3-yl 1-O-(2-methylpropyl) (E)-but-2-enedioate has a molecular weight of 256.34 g/mol, XLogP of 2.86, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-hexan-3-yl 1-O-(2-methylpropyl) (E)-but-2-enedioate is sourced from PubChem (CID 91721924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).