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

C18H32O4 — CID 91706449

IUPAC5-O-(2-ethylhexyl) 1-O-(3-methylbut-2-enyl) pentanedioate
SMILESCCCCC(CC)COC(=O)CCCC(=O)OCC=C(C)C
InChIInChI=1S/C18H32O4/c1-5-7-9-16(6-2)14-22-18(20)11-8-10-17(19)21-13-12-15(3)4/h12,16H,5-11,13-14H2,1-4H3
InChIKeyMRUIUCLZAQEUJO-UHFFFAOYSA-N
MW312.45 g/mol
LogP4.43
Rot. Bonds12

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

5-O-(2-ethylhexyl) 1-O-(3-methylbut-2-enyl) pentanedioate (PubChem CID 91706449) has the molecular formula C18H32O4 and a molecular weight of 312.45 g/mol. Its IUPAC name is 5-O-(2-ethylhexyl) 1-O-(3-methylbut-2-enyl) pentanedioate.

Molecular Properties

Compound Name5-O-(2-ethylhexyl) 1-O-(3-methylbut-2-enyl) pentanedioate
PubChem CID91706449
Molecular FormulaC18H32O4
Molecular Weight312.45 g/mol
Exact Mass312.23
IUPAC Name5-O-(2-ethylhexyl) 1-O-(3-methylbut-2-enyl) pentanedioate
SMILESCCCCC(CC)COC(=O)CCCC(=O)OCC=C(C)C
InChIInChI=1S/C18H32O4/c1-5-7-9-16(6-2)14-22-18(20)11-8-10-17(19)21-13-12-15(3)4/h12,16H,5-11,13-14H2,1-4H3
InChIKeyMRUIUCLZAQEUJO-UHFFFAOYSA-N
XLogP4.43
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.45
LogP ≤ 54.43
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 5-O-(2-ethylhexyl) 1-O-(3-methylbut-2-enyl) pentanedioate?
The IUPAC name of 5-O-(2-ethylhexyl) 1-O-(3-methylbut-2-enyl) pentanedioate (CID 91706449) is 5-O-(2-ethylhexyl) 1-O-(3-methylbut-2-enyl) pentanedioate.
What is the SMILES notation for 5-O-(2-ethylhexyl) 1-O-(3-methylbut-2-enyl) pentanedioate?
The canonical SMILES for 5-O-(2-ethylhexyl) 1-O-(3-methylbut-2-enyl) pentanedioate is CCCCC(CC)COC(=O)CCCC(=O)OCC=C(C)C.
What is the InChIKey of 5-O-(2-ethylhexyl) 1-O-(3-methylbut-2-enyl) pentanedioate?
The InChIKey is MRUIUCLZAQEUJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32O4/c1-5-7-9-16(6-2)14-22-18(20)11-8-10-17(19)21-13-12-15(3)4/h12,16H,5-11,13-14H2,1-4H3.
What are the key properties of 5-O-(2-ethylhexyl) 1-O-(3-methylbut-2-enyl) pentanedioate?
5-O-(2-ethylhexyl) 1-O-(3-methylbut-2-enyl) pentanedioate has a molecular weight of 312.45 g/mol, XLogP of 4.43, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-(2-ethylhexyl) 1-O-(3-methylbut-2-enyl) pentanedioate is sourced from PubChem (CID 91706449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).