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

C17H30O4 — CID 91694819

IUPAC4-O-(2-ethylhexyl) 1-O-(3-methylbut-2-enyl) butanedioate
SMILESCCCCC(CC)COC(=O)CCC(=O)OCC=C(C)C
InChIInChI=1S/C17H30O4/c1-5-7-8-15(6-2)13-21-17(19)10-9-16(18)20-12-11-14(3)4/h11,15H,5-10,12-13H2,1-4H3
InChIKeyKIOHRQQHCRAHDI-UHFFFAOYSA-N
MW298.42 g/mol
LogP4.04
Rot. Bonds11

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

4-O-(2-ethylhexyl) 1-O-(3-methylbut-2-enyl) butanedioate (PubChem CID 91694819) has the molecular formula C17H30O4 and a molecular weight of 298.42 g/mol. Its IUPAC name is 4-O-(2-ethylhexyl) 1-O-(3-methylbut-2-enyl) butanedioate.

Molecular Properties

Compound Name4-O-(2-ethylhexyl) 1-O-(3-methylbut-2-enyl) butanedioate
PubChem CID91694819
Molecular FormulaC17H30O4
Molecular Weight298.42 g/mol
Exact Mass298.21
IUPAC Name4-O-(2-ethylhexyl) 1-O-(3-methylbut-2-enyl) butanedioate
SMILESCCCCC(CC)COC(=O)CCC(=O)OCC=C(C)C
InChIInChI=1S/C17H30O4/c1-5-7-8-15(6-2)13-21-17(19)10-9-16(18)20-12-11-14(3)4/h11,15H,5-10,12-13H2,1-4H3
InChIKeyKIOHRQQHCRAHDI-UHFFFAOYSA-N
XLogP4.04
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
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': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-O-(2-ethylhexyl) 1-O-(3-methylbut-2-enyl) butanedioate?
The IUPAC name of 4-O-(2-ethylhexyl) 1-O-(3-methylbut-2-enyl) butanedioate (CID 91694819) is 4-O-(2-ethylhexyl) 1-O-(3-methylbut-2-enyl) butanedioate.
What is the SMILES notation for 4-O-(2-ethylhexyl) 1-O-(3-methylbut-2-enyl) butanedioate?
The canonical SMILES for 4-O-(2-ethylhexyl) 1-O-(3-methylbut-2-enyl) butanedioate is CCCCC(CC)COC(=O)CCC(=O)OCC=C(C)C.
What is the InChIKey of 4-O-(2-ethylhexyl) 1-O-(3-methylbut-2-enyl) butanedioate?
The InChIKey is KIOHRQQHCRAHDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30O4/c1-5-7-8-15(6-2)13-21-17(19)10-9-16(18)20-12-11-14(3)4/h11,15H,5-10,12-13H2,1-4H3.
What are the key properties of 4-O-(2-ethylhexyl) 1-O-(3-methylbut-2-enyl) butanedioate?
4-O-(2-ethylhexyl) 1-O-(3-methylbut-2-enyl) butanedioate has a molecular weight of 298.42 g/mol, XLogP of 4.04, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(2-ethylhexyl) 1-O-(3-methylbut-2-enyl) butanedioate is sourced from PubChem (CID 91694819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).