1-O-but-3-enyl 4-O-(2-ethylhexyl) butanedioate

C16H28O4 — CID 91692635

IUPAC1-O-but-3-enyl 4-O-(2-ethylhexyl) butanedioate
SMILESC=CCCOC(=O)CCC(=O)OCC(CC)CCCC
InChIInChI=1S/C16H28O4/c1-4-7-9-14(6-3)13-20-16(18)11-10-15(17)19-12-8-5-2/h5,14H,2,4,6-13H2,1,3H3
InChIKeyFNYJYIGKEFDCTA-UHFFFAOYSA-N
MW284.40 g/mol
LogP3.65
Rot. Bonds12

About 1-O-but-3-enyl 4-O-(2-ethylhexyl) butanedioate

1-O-but-3-enyl 4-O-(2-ethylhexyl) butanedioate (PubChem CID 91692635) has the molecular formula C16H28O4 and a molecular weight of 284.40 g/mol. Its IUPAC name is 1-O-but-3-enyl 4-O-(2-ethylhexyl) butanedioate.

Molecular Properties

Compound Name1-O-but-3-enyl 4-O-(2-ethylhexyl) butanedioate
PubChem CID91692635
Molecular FormulaC16H28O4
Molecular Weight284.40 g/mol
Exact Mass284.20
IUPAC Name1-O-but-3-enyl 4-O-(2-ethylhexyl) butanedioate
SMILESC=CCCOC(=O)CCC(=O)OCC(CC)CCCC
InChIInChI=1S/C16H28O4/c1-4-7-9-14(6-3)13-20-16(18)11-10-15(17)19-12-8-5-2/h5,14H,2,4,6-13H2,1,3H3
InChIKeyFNYJYIGKEFDCTA-UHFFFAOYSA-N
XLogP3.65
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 53.65
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-but-3-enyl 4-O-(2-ethylhexyl) butanedioate?
The IUPAC name of 1-O-but-3-enyl 4-O-(2-ethylhexyl) butanedioate (CID 91692635) is 1-O-but-3-enyl 4-O-(2-ethylhexyl) butanedioate.
What is the SMILES notation for 1-O-but-3-enyl 4-O-(2-ethylhexyl) butanedioate?
The canonical SMILES for 1-O-but-3-enyl 4-O-(2-ethylhexyl) butanedioate is C=CCCOC(=O)CCC(=O)OCC(CC)CCCC.
What is the InChIKey of 1-O-but-3-enyl 4-O-(2-ethylhexyl) butanedioate?
The InChIKey is FNYJYIGKEFDCTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O4/c1-4-7-9-14(6-3)13-20-16(18)11-10-15(17)19-12-8-5-2/h5,14H,2,4,6-13H2,1,3H3.
What are the key properties of 1-O-but-3-enyl 4-O-(2-ethylhexyl) butanedioate?
1-O-but-3-enyl 4-O-(2-ethylhexyl) butanedioate has a molecular weight of 284.40 g/mol, XLogP of 3.65, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-but-3-enyl 4-O-(2-ethylhexyl) butanedioate is sourced from PubChem (CID 91692635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).