1-O-ethyl 5-O-(3-methylbut-3-enyl) pentanedioate

C12H20O4 — CID 91694558

IUPAC1-O-ethyl 5-O-(3-methylbut-3-enyl) pentanedioate
SMILESC=C(C)CCOC(=O)CCCC(=O)OCC
InChIInChI=1S/C12H20O4/c1-4-15-11(13)6-5-7-12(14)16-9-8-10(2)3/h2,4-9H2,1,3H3
InChIKeyHWRHBZZGCQLVET-UHFFFAOYSA-N
MW228.29 g/mol
LogP2.23
Rot. Bonds8

About 1-O-ethyl 5-O-(3-methylbut-3-enyl) pentanedioate

1-O-ethyl 5-O-(3-methylbut-3-enyl) pentanedioate (PubChem CID 91694558) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is 1-O-ethyl 5-O-(3-methylbut-3-enyl) pentanedioate.

Molecular Properties

Compound Name1-O-ethyl 5-O-(3-methylbut-3-enyl) pentanedioate
PubChem CID91694558
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Name1-O-ethyl 5-O-(3-methylbut-3-enyl) pentanedioate
SMILESC=C(C)CCOC(=O)CCCC(=O)OCC
InChIInChI=1S/C12H20O4/c1-4-15-11(13)6-5-7-12(14)16-9-8-10(2)3/h2,4-9H2,1,3H3
InChIKeyHWRHBZZGCQLVET-UHFFFAOYSA-N
XLogP2.23
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 52.23
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-ethyl 5-O-(3-methylbut-3-enyl) pentanedioate?
The IUPAC name of 1-O-ethyl 5-O-(3-methylbut-3-enyl) pentanedioate (CID 91694558) is 1-O-ethyl 5-O-(3-methylbut-3-enyl) pentanedioate.
What is the SMILES notation for 1-O-ethyl 5-O-(3-methylbut-3-enyl) pentanedioate?
The canonical SMILES for 1-O-ethyl 5-O-(3-methylbut-3-enyl) pentanedioate is C=C(C)CCOC(=O)CCCC(=O)OCC.
What is the InChIKey of 1-O-ethyl 5-O-(3-methylbut-3-enyl) pentanedioate?
The InChIKey is HWRHBZZGCQLVET-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O4/c1-4-15-11(13)6-5-7-12(14)16-9-8-10(2)3/h2,4-9H2,1,3H3.
What are the key properties of 1-O-ethyl 5-O-(3-methylbut-3-enyl) pentanedioate?
1-O-ethyl 5-O-(3-methylbut-3-enyl) pentanedioate has a molecular weight of 228.29 g/mol, XLogP of 2.23, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 5-O-(3-methylbut-3-enyl) pentanedioate is sourced from PubChem (CID 91694558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).