4-O-(3-methylbutan-2-yl) 1-O-pent-4-en-2-yl butanedioate

C14H24O4 — CID 91695773

IUPAC4-O-(3-methylbutan-2-yl) 1-O-pent-4-en-2-yl butanedioate
SMILESC=CCC(C)OC(=O)CCC(=O)OC(C)C(C)C
InChIInChI=1S/C14H24O4/c1-6-7-11(4)17-13(15)8-9-14(16)18-12(5)10(2)3/h6,10-12H,1,7-9H2,2-5H3
InChIKeyMSDSGDINLMIMED-UHFFFAOYSA-N
MW256.34 g/mol
LogP2.86
Rot. Bonds8

About 4-O-(3-methylbutan-2-yl) 1-O-pent-4-en-2-yl butanedioate

4-O-(3-methylbutan-2-yl) 1-O-pent-4-en-2-yl butanedioate (PubChem CID 91695773) has the molecular formula C14H24O4 and a molecular weight of 256.34 g/mol. Its IUPAC name is 4-O-(3-methylbutan-2-yl) 1-O-pent-4-en-2-yl butanedioate.

Molecular Properties

Compound Name4-O-(3-methylbutan-2-yl) 1-O-pent-4-en-2-yl butanedioate
PubChem CID91695773
Molecular FormulaC14H24O4
Molecular Weight256.34 g/mol
Exact Mass256.17
IUPAC Name4-O-(3-methylbutan-2-yl) 1-O-pent-4-en-2-yl butanedioate
SMILESC=CCC(C)OC(=O)CCC(=O)OC(C)C(C)C
InChIInChI=1S/C14H24O4/c1-6-7-11(4)17-13(15)8-9-14(16)18-12(5)10(2)3/h6,10-12H,1,7-9H2,2-5H3
InChIKeyMSDSGDINLMIMED-UHFFFAOYSA-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': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 4-O-(3-methylbutan-2-yl) 1-O-pent-4-en-2-yl butanedioate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-O-(3-methylbutan-2-yl) 1-O-pent-4-en-2-yl butanedioate?
The IUPAC name of 4-O-(3-methylbutan-2-yl) 1-O-pent-4-en-2-yl butanedioate (CID 91695773) is 4-O-(3-methylbutan-2-yl) 1-O-pent-4-en-2-yl butanedioate.
What is the SMILES notation for 4-O-(3-methylbutan-2-yl) 1-O-pent-4-en-2-yl butanedioate?
The canonical SMILES for 4-O-(3-methylbutan-2-yl) 1-O-pent-4-en-2-yl butanedioate is C=CCC(C)OC(=O)CCC(=O)OC(C)C(C)C.
What is the InChIKey of 4-O-(3-methylbutan-2-yl) 1-O-pent-4-en-2-yl butanedioate?
The InChIKey is MSDSGDINLMIMED-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O4/c1-6-7-11(4)17-13(15)8-9-14(16)18-12(5)10(2)3/h6,10-12H,1,7-9H2,2-5H3.
What are the key properties of 4-O-(3-methylbutan-2-yl) 1-O-pent-4-en-2-yl butanedioate?
4-O-(3-methylbutan-2-yl) 1-O-pent-4-en-2-yl butanedioate 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-(3-methylbutan-2-yl) 1-O-pent-4-en-2-yl butanedioate is sourced from PubChem (CID 91695773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).