1-O-ethyl 6-O-(3-methylbut-3-enyl) hexanedioate

C13H22O4 — CID 91694555

IUPAC1-O-ethyl 6-O-(3-methylbut-3-enyl) hexanedioate
SMILESC=C(C)CCOC(=O)CCCCC(=O)OCC
InChIInChI=1S/C13H22O4/c1-4-16-12(14)7-5-6-8-13(15)17-10-9-11(2)3/h2,4-10H2,1,3H3
InChIKeyCUAAYQHVUNRARX-UHFFFAOYSA-N
MW242.31 g/mol
LogP2.62
Rot. Bonds9

About 1-O-ethyl 6-O-(3-methylbut-3-enyl) hexanedioate

1-O-ethyl 6-O-(3-methylbut-3-enyl) hexanedioate (PubChem CID 91694555) has the molecular formula C13H22O4 and a molecular weight of 242.31 g/mol. Its IUPAC name is 1-O-ethyl 6-O-(3-methylbut-3-enyl) hexanedioate.

Molecular Properties

Compound Name1-O-ethyl 6-O-(3-methylbut-3-enyl) hexanedioate
PubChem CID91694555
Molecular FormulaC13H22O4
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Name1-O-ethyl 6-O-(3-methylbut-3-enyl) hexanedioate
SMILESC=C(C)CCOC(=O)CCCCC(=O)OCC
InChIInChI=1S/C13H22O4/c1-4-16-12(14)7-5-6-8-13(15)17-10-9-11(2)3/h2,4-10H2,1,3H3
InChIKeyCUAAYQHVUNRARX-UHFFFAOYSA-N
XLogP2.62
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 6-O-(3-methylbut-3-enyl) hexanedioate?
The IUPAC name of 1-O-ethyl 6-O-(3-methylbut-3-enyl) hexanedioate (CID 91694555) is 1-O-ethyl 6-O-(3-methylbut-3-enyl) hexanedioate.
What is the SMILES notation for 1-O-ethyl 6-O-(3-methylbut-3-enyl) hexanedioate?
The canonical SMILES for 1-O-ethyl 6-O-(3-methylbut-3-enyl) hexanedioate is C=C(C)CCOC(=O)CCCCC(=O)OCC.
What is the InChIKey of 1-O-ethyl 6-O-(3-methylbut-3-enyl) hexanedioate?
The InChIKey is CUAAYQHVUNRARX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O4/c1-4-16-12(14)7-5-6-8-13(15)17-10-9-11(2)3/h2,4-10H2,1,3H3.
What are the key properties of 1-O-ethyl 6-O-(3-methylbut-3-enyl) hexanedioate?
1-O-ethyl 6-O-(3-methylbut-3-enyl) hexanedioate has a molecular weight of 242.31 g/mol, XLogP of 2.62, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 6-O-(3-methylbut-3-enyl) hexanedioate is sourced from PubChem (CID 91694555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).