1-O-(3-methylbut-2-enyl) 4-O-pentan-2-yl butanedioate

C14H24O4 — CID 91725268

IUPAC1-O-(3-methylbut-2-enyl) 4-O-pentan-2-yl butanedioate
SMILESCCCC(C)OC(=O)CCC(=O)OCC=C(C)C
InChIInChI=1S/C14H24O4/c1-5-6-12(4)18-14(16)8-7-13(15)17-10-9-11(2)3/h9,12H,5-8,10H2,1-4H3
InChIKeySPJNJCATSRXOKZ-UHFFFAOYSA-N
MW256.34 g/mol
LogP3.01
Rot. Bonds8

About 1-O-(3-methylbut-2-enyl) 4-O-pentan-2-yl butanedioate

1-O-(3-methylbut-2-enyl) 4-O-pentan-2-yl butanedioate (PubChem CID 91725268) has the molecular formula C14H24O4 and a molecular weight of 256.34 g/mol. Its IUPAC name is 1-O-(3-methylbut-2-enyl) 4-O-pentan-2-yl butanedioate.

Molecular Properties

Compound Name1-O-(3-methylbut-2-enyl) 4-O-pentan-2-yl butanedioate
PubChem CID91725268
Molecular FormulaC14H24O4
Molecular Weight256.34 g/mol
Exact Mass256.17
IUPAC Name1-O-(3-methylbut-2-enyl) 4-O-pentan-2-yl butanedioate
SMILESCCCC(C)OC(=O)CCC(=O)OCC=C(C)C
InChIInChI=1S/C14H24O4/c1-5-6-12(4)18-14(16)8-7-13(15)17-10-9-11(2)3/h9,12H,5-8,10H2,1-4H3
InChIKeySPJNJCATSRXOKZ-UHFFFAOYSA-N
XLogP3.01
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 ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-O-(3-methylbut-2-enyl) 4-O-pentan-2-yl butanedioate?
The IUPAC name of 1-O-(3-methylbut-2-enyl) 4-O-pentan-2-yl butanedioate (CID 91725268) is 1-O-(3-methylbut-2-enyl) 4-O-pentan-2-yl butanedioate.
What is the SMILES notation for 1-O-(3-methylbut-2-enyl) 4-O-pentan-2-yl butanedioate?
The canonical SMILES for 1-O-(3-methylbut-2-enyl) 4-O-pentan-2-yl butanedioate is CCCC(C)OC(=O)CCC(=O)OCC=C(C)C.
What is the InChIKey of 1-O-(3-methylbut-2-enyl) 4-O-pentan-2-yl butanedioate?
The InChIKey is SPJNJCATSRXOKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O4/c1-5-6-12(4)18-14(16)8-7-13(15)17-10-9-11(2)3/h9,12H,5-8,10H2,1-4H3.
What are the key properties of 1-O-(3-methylbut-2-enyl) 4-O-pentan-2-yl butanedioate?
1-O-(3-methylbut-2-enyl) 4-O-pentan-2-yl butanedioate has a molecular weight of 256.34 g/mol, XLogP of 3.01, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(3-methylbut-2-enyl) 4-O-pentan-2-yl butanedioate is sourced from PubChem (CID 91725268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).