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

C18H32O4 — CID 91706444

IUPAC5-O-(3-methylbut-2-enyl) 1-O-octyl pentanedioate
SMILESCCCCCCCCOC(=O)CCCC(=O)OCC=C(C)C
InChIInChI=1S/C18H32O4/c1-4-5-6-7-8-9-14-21-17(19)11-10-12-18(20)22-15-13-16(2)3/h13H,4-12,14-15H2,1-3H3
InChIKeyJEIDNXVGFCEODH-UHFFFAOYSA-N
MW312.45 g/mol
LogP4.57
Rot. Bonds13

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

5-O-(3-methylbut-2-enyl) 1-O-octyl pentanedioate (PubChem CID 91706444) has the molecular formula C18H32O4 and a molecular weight of 312.45 g/mol. Its IUPAC name is 5-O-(3-methylbut-2-enyl) 1-O-octyl pentanedioate.

Molecular Properties

Compound Name5-O-(3-methylbut-2-enyl) 1-O-octyl pentanedioate
PubChem CID91706444
Molecular FormulaC18H32O4
Molecular Weight312.45 g/mol
Exact Mass312.23
IUPAC Name5-O-(3-methylbut-2-enyl) 1-O-octyl pentanedioate
SMILESCCCCCCCCOC(=O)CCCC(=O)OCC=C(C)C
InChIInChI=1S/C18H32O4/c1-4-5-6-7-8-9-14-21-17(19)11-10-12-18(20)22-15-13-16(2)3/h13H,4-12,14-15H2,1-3H3
InChIKeyJEIDNXVGFCEODH-UHFFFAOYSA-N
XLogP4.57
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.45
LogP ≤ 54.57
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 5-O-(3-methylbut-2-enyl) 1-O-octyl pentanedioate?
The IUPAC name of 5-O-(3-methylbut-2-enyl) 1-O-octyl pentanedioate (CID 91706444) is 5-O-(3-methylbut-2-enyl) 1-O-octyl pentanedioate.
What is the SMILES notation for 5-O-(3-methylbut-2-enyl) 1-O-octyl pentanedioate?
The canonical SMILES for 5-O-(3-methylbut-2-enyl) 1-O-octyl pentanedioate is CCCCCCCCOC(=O)CCCC(=O)OCC=C(C)C.
What is the InChIKey of 5-O-(3-methylbut-2-enyl) 1-O-octyl pentanedioate?
The InChIKey is JEIDNXVGFCEODH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32O4/c1-4-5-6-7-8-9-14-21-17(19)11-10-12-18(20)22-15-13-16(2)3/h13H,4-12,14-15H2,1-3H3.
What are the key properties of 5-O-(3-methylbut-2-enyl) 1-O-octyl pentanedioate?
5-O-(3-methylbut-2-enyl) 1-O-octyl pentanedioate has a molecular weight of 312.45 g/mol, XLogP of 4.57, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-(3-methylbut-2-enyl) 1-O-octyl pentanedioate is sourced from PubChem (CID 91706444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).