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

C15H26O4 — CID 91694903

IUPAC4-O-hexan-3-yl 1-O-(3-methylbut-2-enyl) butanedioate
SMILESCCCC(CC)OC(=O)CCC(=O)OCC=C(C)C
InChIInChI=1S/C15H26O4/c1-5-7-13(6-2)19-15(17)9-8-14(16)18-11-10-12(3)4/h10,13H,5-9,11H2,1-4H3
InChIKeyQWNXFYFHFHZOBN-UHFFFAOYSA-N
MW270.37 g/mol
LogP3.40
Rot. Bonds9

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

4-O-hexan-3-yl 1-O-(3-methylbut-2-enyl) butanedioate (PubChem CID 91694903) has the molecular formula C15H26O4 and a molecular weight of 270.37 g/mol. Its IUPAC name is 4-O-hexan-3-yl 1-O-(3-methylbut-2-enyl) butanedioate.

Molecular Properties

Compound Name4-O-hexan-3-yl 1-O-(3-methylbut-2-enyl) butanedioate
PubChem CID91694903
Molecular FormulaC15H26O4
Molecular Weight270.37 g/mol
Exact Mass270.18
IUPAC Name4-O-hexan-3-yl 1-O-(3-methylbut-2-enyl) butanedioate
SMILESCCCC(CC)OC(=O)CCC(=O)OCC=C(C)C
InChIInChI=1S/C15H26O4/c1-5-7-13(6-2)19-15(17)9-8-14(16)18-11-10-12(3)4/h10,13H,5-9,11H2,1-4H3
InChIKeyQWNXFYFHFHZOBN-UHFFFAOYSA-N
XLogP3.40
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 53.40
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 4-O-hexan-3-yl 1-O-(3-methylbut-2-enyl) butanedioate?
The IUPAC name of 4-O-hexan-3-yl 1-O-(3-methylbut-2-enyl) butanedioate (CID 91694903) is 4-O-hexan-3-yl 1-O-(3-methylbut-2-enyl) butanedioate.
What is the SMILES notation for 4-O-hexan-3-yl 1-O-(3-methylbut-2-enyl) butanedioate?
The canonical SMILES for 4-O-hexan-3-yl 1-O-(3-methylbut-2-enyl) butanedioate is CCCC(CC)OC(=O)CCC(=O)OCC=C(C)C.
What is the InChIKey of 4-O-hexan-3-yl 1-O-(3-methylbut-2-enyl) butanedioate?
The InChIKey is QWNXFYFHFHZOBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O4/c1-5-7-13(6-2)19-15(17)9-8-14(16)18-11-10-12(3)4/h10,13H,5-9,11H2,1-4H3.
What are the key properties of 4-O-hexan-3-yl 1-O-(3-methylbut-2-enyl) butanedioate?
4-O-hexan-3-yl 1-O-(3-methylbut-2-enyl) butanedioate has a molecular weight of 270.37 g/mol, XLogP of 3.40, 9 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-(3-methylbut-2-enyl) butanedioate is sourced from PubChem (CID 91694903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).