1-O-ethyl 4-O-hexyl butanedioate

C12H22O4 — CID 14747217

IUPAC1-O-ethyl 4-O-hexyl butanedioate
SMILESCCCCCCOC(=O)CCC(=O)OCC
InChIInChI=1S/C12H22O4/c1-3-5-6-7-10-16-12(14)9-8-11(13)15-4-2/h3-10H2,1-2H3
InChIKeyXSYMIPLNGWBJOJ-UHFFFAOYSA-N
MW230.30 g/mol
LogP2.45
Rot. Bonds9

About 1-O-ethyl 4-O-hexyl butanedioate

1-O-ethyl 4-O-hexyl butanedioate (PubChem CID 14747217) has the molecular formula C12H22O4 and a molecular weight of 230.30 g/mol. Its IUPAC name is 1-O-ethyl 4-O-hexyl butanedioate.

Molecular Properties

Compound Name1-O-ethyl 4-O-hexyl butanedioate
PubChem CID14747217
Molecular FormulaC12H22O4
Molecular Weight230.30 g/mol
Exact Mass230.15
IUPAC Name1-O-ethyl 4-O-hexyl butanedioate
SMILESCCCCCCOC(=O)CCC(=O)OCC
InChIInChI=1S/C12H22O4/c1-3-5-6-7-10-16-12(14)9-8-11(13)15-4-2/h3-10H2,1-2H3
InChIKeyXSYMIPLNGWBJOJ-UHFFFAOYSA-N
XLogP2.45
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.30
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 4-O-hexyl butanedioate?
The IUPAC name of 1-O-ethyl 4-O-hexyl butanedioate (CID 14747217) is 1-O-ethyl 4-O-hexyl butanedioate.
What is the SMILES notation for 1-O-ethyl 4-O-hexyl butanedioate?
The canonical SMILES for 1-O-ethyl 4-O-hexyl butanedioate is CCCCCCOC(=O)CCC(=O)OCC.
What is the InChIKey of 1-O-ethyl 4-O-hexyl butanedioate?
The InChIKey is XSYMIPLNGWBJOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O4/c1-3-5-6-7-10-16-12(14)9-8-11(13)15-4-2/h3-10H2,1-2H3.
What are the key properties of 1-O-ethyl 4-O-hexyl butanedioate?
1-O-ethyl 4-O-hexyl butanedioate has a molecular weight of 230.30 g/mol, XLogP of 2.45, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 4-O-hexyl butanedioate is sourced from PubChem (CID 14747217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).