1-O-but-3-enyl 5-O-(2-ethylhexyl) pentanedioate

C17H30O4 — CID 91705714

IUPAC1-O-but-3-enyl 5-O-(2-ethylhexyl) pentanedioate
SMILESC=CCCOC(=O)CCCC(=O)OCC(CC)CCCC
InChIInChI=1S/C17H30O4/c1-4-7-10-15(6-3)14-21-17(19)12-9-11-16(18)20-13-8-5-2/h5,15H,2,4,6-14H2,1,3H3
InChIKeyGVOGZJSGLRGSED-UHFFFAOYSA-N
MW298.42 g/mol
LogP4.04
Rot. Bonds13

About 1-O-but-3-enyl 5-O-(2-ethylhexyl) pentanedioate

1-O-but-3-enyl 5-O-(2-ethylhexyl) pentanedioate (PubChem CID 91705714) has the molecular formula C17H30O4 and a molecular weight of 298.42 g/mol. Its IUPAC name is 1-O-but-3-enyl 5-O-(2-ethylhexyl) pentanedioate.

Molecular Properties

Compound Name1-O-but-3-enyl 5-O-(2-ethylhexyl) pentanedioate
PubChem CID91705714
Molecular FormulaC17H30O4
Molecular Weight298.42 g/mol
Exact Mass298.21
IUPAC Name1-O-but-3-enyl 5-O-(2-ethylhexyl) pentanedioate
SMILESC=CCCOC(=O)CCCC(=O)OCC(CC)CCCC
InChIInChI=1S/C17H30O4/c1-4-7-10-15(6-3)14-21-17(19)12-9-11-16(18)20-13-8-5-2/h5,15H,2,4,6-14H2,1,3H3
InChIKeyGVOGZJSGLRGSED-UHFFFAOYSA-N
XLogP4.04
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.42
LogP ≤ 54.04
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 5-O-(2-ethylhexyl) pentanedioate?
The IUPAC name of 1-O-but-3-enyl 5-O-(2-ethylhexyl) pentanedioate (CID 91705714) is 1-O-but-3-enyl 5-O-(2-ethylhexyl) pentanedioate.
What is the SMILES notation for 1-O-but-3-enyl 5-O-(2-ethylhexyl) pentanedioate?
The canonical SMILES for 1-O-but-3-enyl 5-O-(2-ethylhexyl) pentanedioate is C=CCCOC(=O)CCCC(=O)OCC(CC)CCCC.
What is the InChIKey of 1-O-but-3-enyl 5-O-(2-ethylhexyl) pentanedioate?
The InChIKey is GVOGZJSGLRGSED-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30O4/c1-4-7-10-15(6-3)14-21-17(19)12-9-11-16(18)20-13-8-5-2/h5,15H,2,4,6-14H2,1,3H3.
What are the key properties of 1-O-but-3-enyl 5-O-(2-ethylhexyl) pentanedioate?
1-O-but-3-enyl 5-O-(2-ethylhexyl) pentanedioate has a molecular weight of 298.42 g/mol, XLogP of 4.04, 13 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 5-O-(2-ethylhexyl) pentanedioate is sourced from PubChem (CID 91705714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).